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NCID-ZINC01635678

 MMsINC code: MMs02279378
Type: Neutral
Formula: C15H18N6O6
SMILES:   O1C(C2OC(OC2C1n1c2ncnc(N)c2nc1)(C)C)C(=O)NCC(O)=O
InChI:   InChI=1/C15H18N6O6/c1-15(2)26-8-9(13(24)17-3-6(22)23)25-14(10(8)27-15)21-5-20-7-11(16)18-4-19-12(7)21/h4-5,8-10,14H,3H2,1-2H3,(H,17,24)(H,22,23)(H2,16,18,19)/t8-,9+,10-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.9712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.345 g/mol  logS: -2.88321  SlogP: -0.8777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106995  Sterimol/B1: 2.72302  Sterimol/B2: 2.87735  Sterimol/B3: 5.65885
  Sterimol/B4: 7.60854  Sterimol/L: 17.9219 
 
 Surface and Volume Properties
  Accessible surface: 601.269  Positive charged surface: 425.356  Negative charged surface: 175.913  Volume: 319.75
  Hydrophobic surface: 239.351  Hydrophilic surface: 361.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02279379
NCID-ZINC01635678