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ASINEX-ZINC01297827

 MMsINC code: MMs00234350
Type: Ionized
Formula: C8H8N5O2-
SMILES:   O=C([O-])CCNc1ncnc2[nH]cnc12
InChI:   InChI=1/C8H9N5O2/c14-5(15)1-2-9-7-6-8(11-3-10-6)13-4-12-7/h3-4H,1-2H2,(H,14,15)(H2,9,10,11,12,13)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.6966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.185 g/mol  logS: -1.71787  SlogP: -1.0952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0150202  Sterimol/B1: 2.37008  Sterimol/B2: 2.37569  Sterimol/B3: 2.37812
  Sterimol/B4: 6.61024  Sterimol/L: 13.4576 
 
 Surface and Volume Properties
  Accessible surface: 396.721  Positive charged surface: 280.466  Negative charged surface: 116.255  Volume: 177.5
  Hydrophobic surface: 160.052  Hydrophilic surface: 236.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00234349
ASINEX-ZINC01297827