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NCID-ZINC05546011

 MMsINC code: MMs02473891
Type: Neutral
Formula: C12H17N5O7
SMILES:   O1C(CO)C(O)C(O)C(O)C1n1c2N=C(OC)NC(=O)c2nc1N
InChI:   InChI=1/C12H17N5O7/c1-23-12-15-8-4(9(22)16-12)14-11(13)17(8)10-7(21)6(20)5(19)3(2-18)24-10/h3,5-7,10,18-21H,2H2,1H3,(H2,13,14)(H,15,16,22)/t3-,5+,6+,7-,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.296 g/mol  logS: -0.91535  SlogP: -3.0895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167721  Sterimol/B1: 3.35223  Sterimol/B2: 3.51207  Sterimol/B3: 3.92441
  Sterimol/B4: 7.21908  Sterimol/L: 12.8114 
 
 Surface and Volume Properties
  Accessible surface: 487.381  Positive charged surface: 368.642  Negative charged surface: 118.739  Volume: 272.875
  Hydrophobic surface: 174.501  Hydrophilic surface: 312.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.