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CHEMSTAR-ZINC00988748

 MMsINC code: MMs01076778
Type: Neutral
Formula: C10H9N3O3
SMILES:   Oc1ccc(-n2cc([N+](=O)[O-])nc2C)cc1
InChI:   InChI=1/C10H9N3O3/c1-7-11-10(13(15)16)6-12(7)8-2-4-9(14)5-3-8/h2-6,14H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.0507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.2 g/mol  logS: -2.4388  SlogP: 1.79452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0695451  Sterimol/B1: 2.25798  Sterimol/B2: 2.56554  Sterimol/B3: 3.40513
  Sterimol/B4: 6.67087  Sterimol/L: 13.5642 
 
 Surface and Volume Properties
  Accessible surface: 411.671  Positive charged surface: 196.546  Negative charged surface: 215.125  Volume: 191.625
  Hydrophobic surface: 228.831  Hydrophilic surface: 182.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.