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NCID-ZINC05707334

 MMsINC code: MMs02488185
Type: Neutral
Formula: C17H24N4O9
SMILES:   O1C(C(O)C)C(O)C(O)C1N1C=Nc2n(cnc2C1=O)C1OC(C(O)C)C(O)C1O
InChI:   InChI=1/C17H24N4O9/c1-5(22)12-8(24)10(26)16(29-12)20-3-18-7-14(20)19-4-21(15(7)28)17-11(27)9(25)13(30-17)6(2)23/h3-6,8-13,16-17,22-27H,1-2H3/t5-,6-,8-,9+,10+,11-,12+,13+,16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.398 g/mol  logS: -0.72775  SlogP: -3.0783  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608158  Sterimol/B1: 2.92708  Sterimol/B2: 3.39507  Sterimol/B3: 4.36864
  Sterimol/B4: 5.75331  Sterimol/L: 17.998 
 
 Surface and Volume Properties
  Accessible surface: 626.143  Positive charged surface: 469.684  Negative charged surface: 156.458  Volume: 360
  Hydrophobic surface: 310.052  Hydrophilic surface: 316.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 11  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.