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ASINEX-ZINC04991503

 MMsINC code: MMs00424618
Type: Neutral
Formula: C7H9N5O2
SMILES:   O=[N+]([O-])\N=C(/NNc1ccccc1)\N
InChI:   InChI=1/C7H9N5O2/c8-7(11-12(13)14)10-9-6-4-2-1-3-5-6/h1-5,9H,(H3,8,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.8828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.182 g/mol  logS: -2.19887  SlogP: 0.1095  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0103234  Sterimol/B1: 2.79726  Sterimol/B2: 2.92647  Sterimol/B3: 3.5622
  Sterimol/B4: 4.03276  Sterimol/L: 13.0893 
 
 Surface and Volume Properties
  Accessible surface: 386.65  Positive charged surface: 181.658  Negative charged surface: 204.992  Volume: 168.375
  Hydrophobic surface: 195.15  Hydrophilic surface: 191.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 1  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.