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CHEMBLOCK-ZINC04632300

 MMsINC code: MMs00567371
Type: Neutral
Formula: C9H6FN3O2
SMILES:   Fc1cc([N+](=O)[O-])ccc1-n1ccnc1
InChI:   InChI=1/C9H6FN3O2/c10-8-5-7(13(14)15)1-2-9(8)12-4-3-11-6-12/h1-6H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.2008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.164 g/mol  logS: -2.79218  SlogP: 1.9196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406146  Sterimol/B1: 2.35578  Sterimol/B2: 2.47633  Sterimol/B3: 3.12838
  Sterimol/B4: 4.87067  Sterimol/L: 12.6144 
 
 Surface and Volume Properties
  Accessible surface: 374.372  Positive charged surface: 184.359  Negative charged surface: 190.013  Volume: 169.625
  Hydrophobic surface: 256.415  Hydrophilic surface: 117.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.