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ENAMINE-ZINC04582966

 MMsINC code: MMs01549702
Type: Neutral
Formula: C13H11N3O3
SMILES:   O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccccc1
InChI:   InChI=1/C13H11N3O3/c17-13(14-10-4-2-1-3-5-10)15-11-6-8-12(9-7-11)16(18)19/h1-9H,(H2,14,15,17)

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Potential Energy
Epot(MMFF94)=69.7847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.249 g/mol  logS: -4.04228  SlogP: 3.2388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414021  Sterimol/B1: 2.8207  Sterimol/B2: 2.92979  Sterimol/B3: 3.08966
  Sterimol/B4: 4.80879  Sterimol/L: 16.0013 
 
 Surface and Volume Properties
  Accessible surface: 476.391  Positive charged surface: 234.792  Negative charged surface: 241.599  Volume: 229.5
  Hydrophobic surface: 334.567  Hydrophilic surface: 141.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.