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NCID-ZINC05606851

 MMsINC code: MMs02479831
Type: Neutral
Formula: C7H7N3O2
SMILES:   O=[N+]([O-])CN=Nc1ccccc1
InChI:   InChI=1/C7H7N3O2/c11-10(12)6-8-9-7-4-2-1-3-5-7/h1-5H,6H2/b9-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.4721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.152 g/mol  logS: -1.92003  SlogP: 2.0045  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0420194  Sterimol/B1: 2.98872  Sterimol/B2: 3.41009  Sterimol/B3: 3.48405
  Sterimol/B4: 4.26514  Sterimol/L: 12.5282 
 
 Surface and Volume Properties
  Accessible surface: 357.113  Positive charged surface: 165.153  Negative charged surface: 191.96  Volume: 148.375
  Hydrophobic surface: 251.502  Hydrophilic surface: 105.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.