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ASINEX-ZINC00118551

 MMsINC code: MMs00077830
Type: Ionized
Formula: C10H8N3O2-
SMILES:   O=C([O-])CNc1ncnc2c1cccc2
InChI:   InChI=1/C10H9N3O2/c14-9(15)5-11-10-7-3-1-2-4-8(7)12-6-13-10/h1-4,6H,5H2,(H,14,15)(H,11,12,13)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.5249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.193 g/mol  logS: -2.49843  SlogP: -0.2084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00956879  Sterimol/B1: 2.37978  Sterimol/B2: 2.38242  Sterimol/B3: 2.54932
  Sterimol/B4: 7.03527  Sterimol/L: 12.9692 
 
 Surface and Volume Properties
  Accessible surface: 390.807  Positive charged surface: 219.113  Negative charged surface: 166.158  Volume: 181.375
  Hydrophobic surface: 220.179  Hydrophilic surface: 170.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00077829
ASINEX-ZINC00118551