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ENAMINE-ZINC00195450

 MMsINC code: MMs01226673
Type: Neutral
Formula: C12H7N3O4
SMILES:   O=C1N(N)C(=O)c2c3c1ccc([N+](=O)[O-])c3ccc2
InChI:   InChI=1/C12H7N3O4/c13-14-11(16)7-3-1-2-6-9(15(18)19)5-4-8(10(6)7)12(14)17/h1-5H,13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.205 g/mol  logS: -4.68876  SlogP: 1.2177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00744017  Sterimol/B1: 2.4314  Sterimol/B2: 2.44219  Sterimol/B3: 2.4963
  Sterimol/B4: 7.47172  Sterimol/L: 12.3998 
 
 Surface and Volume Properties
  Accessible surface: 401.25  Positive charged surface: 171.969  Negative charged surface: 219.014  Volume: 206.875
  Hydrophobic surface: 187.902  Hydrophilic surface: 213.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.