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PUBCHEM-ZINC06117098

 MMsINC code: MMs03546083
Type: Ionized
Formula: C9H4N5O2-
SMILES:   O=C1N(C(=O)c2c1cccc2)c1nnn[n-]1
InChI:   InChI=1/C9H4N5O2/c15-7-5-3-1-2-4-6(5)8(16)14(7)9-10-12-13-11-9/h1-4H/q-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.4011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.164 g/mol  logS: -2.3353  SlogP: -0.3706  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.07496e-08  Sterimol/B1: 2.09715  Sterimol/B2: 2.09751  Sterimol/B3: 3.36667
  Sterimol/B4: 4.77608  Sterimol/L: 12.399 
 
 Surface and Volume Properties
  Accessible surface: 373.824  Positive charged surface: 134.652  Negative charged surface: 239.172  Volume: 173.375
  Hydrophobic surface: 167.168  Hydrophilic surface: 206.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 4  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:


MMs03546082
PUBCHEM-ZINC06117098