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ENAMINE-ZINC03886141

 MMsINC code: MMs01527700
Type: Neutral
Formula: C8H8N2O3
SMILES:   O=Cc1cc([N+](=O)[O-])c(NC)cc1
InChI:   InChI=1/C8H8N2O3/c1-9-7-3-2-6(5-11)4-8(7)10(12)13/h2-5,9H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.3075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.163 g/mol  logS: -1.97768  SlogP: 1.449  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.020969  Sterimol/B1: 2.42284  Sterimol/B2: 2.42731  Sterimol/B3: 3.00954
  Sterimol/B4: 6.13366  Sterimol/L: 11.187 
 
 Surface and Volume Properties
  Accessible surface: 354.671  Positive charged surface: 202.274  Negative charged surface: 152.396  Volume: 159.25
  Hydrophobic surface: 201.29  Hydrophilic surface: 153.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.