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PUBCHEM-ZINC06061504

 MMsINC code: MMs03518459
Type: Neutral
Formula: C7H10N5O2+
SMILES:   O[N+](=O)N\C(=N/Nc1ccccc1)\N
InChI:   InChI=1/C7H10N5O2/c8-7(11-12(13)14)10-9-6-4-2-1-3-5-6/h1-5,9H,(H,13,14)(H3,8,10,11)/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.0485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.19 g/mol  logS: -1.45565  SlogP: 0.0009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000273628  Sterimol/B1: 2.11846  Sterimol/B2: 2.15817  Sterimol/B3: 3.63595
  Sterimol/B4: 3.99757  Sterimol/L: 13.6247 
 
 Surface and Volume Properties
  Accessible surface: 395.559  Positive charged surface: 225.166  Negative charged surface: 170.393  Volume: 168.25
  Hydrophobic surface: 197.864  Hydrophilic surface: 197.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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.