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ACROSORGANICS-ZINC00120216

 MMsINC code: MMs00004255
Type: Neutral
Formula: C7H5N3O2
SMILES:   O=[N+]([O-])c1cc2[nH]cnc2cc1
InChI:   InChI=1/C7H5N3O2/c11-10(12)5-1-2-6-7(3-5)9-4-8-6/h1-4H,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.6669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.136 g/mol  logS: -2.59481  SlogP: 1.4711  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.92292e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.0988  Sterimol/B3: 3.09496
  Sterimol/B4: 4.95255  Sterimol/L: 11.2278 
 
 Surface and Volume Properties
  Accessible surface: 322.345  Positive charged surface: 163.57  Negative charged surface: 158.776  Volume: 136.375
  Hydrophobic surface: 183.826  Hydrophilic surface: 138.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.