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KEYORGANICS-ZINC01392884

 MMsINC code: MMs02101006
Type: Ionized
Formula: C10H8N3O2-
SMILES:   O=C([O-])c1ncn(c1)-c1nc(ccc1)C
InChI:   InChI=1/C10H9N3O2/c1-7-3-2-4-9(12-7)13-5-8(10(14)15)11-6-13/h2-6H,1H3,(H,14,15)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.3291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.193 g/mol  logS: -1.45625  SlogP: -0.06078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00833131  Sterimol/B1: 2.31236  Sterimol/B2: 2.37648  Sterimol/B3: 2.37819
  Sterimol/B4: 6.13998  Sterimol/L: 12.9696 
 
 Surface and Volume Properties
  Accessible surface: 400.948  Positive charged surface: 204.34  Negative charged surface: 196.609  Volume: 185.5
  Hydrophobic surface: 254.79  Hydrophilic surface: 146.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02101005
KEYORGANICS-ZINC01392884