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CHEMBLOCK-ZINC00087109

 MMsINC code: MMs00495532
Type: Neutral
Formula: C15H11N3O3
SMILES:   Oc1n(nc(c1)-c1ccccc1)-c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C15H11N3O3/c19-15-10-14(11-4-2-1-3-5-11)16-17(15)12-6-8-13(9-7-12)18(20)21/h1-10,19H

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Potential Energy
Epot(MMFF94)=102.059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.271 g/mol  logS: -4.67351  SlogP: 3.1531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0168205  Sterimol/B1: 2.54674  Sterimol/B2: 2.82545  Sterimol/B3: 3.42503
  Sterimol/B4: 5.72658  Sterimol/L: 16.7545 
 
 Surface and Volume Properties
  Accessible surface: 503.683  Positive charged surface: 221.811  Negative charged surface: 281.871  Volume: 252.375
  Hydrophobic surface: 362.967  Hydrophilic surface: 140.716
 
 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.