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PUBCHEM-ZINC06092688

 MMsINC code: MMs03538832
Type: Neutral
Formula: C7H6N3O+
SMILES:   O=C(N)c1ccc([N+]#N)cc1
InChI:   InChI=1/C7H5N3O/c8-7(11)5-1-3-6(10-9)4-2-5/h1-4H,(H-,8,11)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.0258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.145 g/mol  logS: -1.67762  SlogP: 1.27008  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.61495e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09875  Sterimol/B3: 2.4951
  Sterimol/B4: 5.10754  Sterimol/L: 11.6163 
 
 Surface and Volume Properties
  Accessible surface: 319.547  Positive charged surface: 146.62  Negative charged surface: 172.927  Volume: 135.5
  Hydrophobic surface: 150.872  Hydrophilic surface: 168.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.