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CHEMBLOCK-ZINC04494371

 MMsINC code: MMs00554320
Type: Neutral
Formula: C21H14ClN3O3
SMILES:   Clc1ccc(cc1)-c1nc([nH]c1-c1ccccc1)-c1cc([N+](=O)[O-])ccc1O
InChI:   InChI=1/C21H14ClN3O3/c22-15-8-6-14(7-9-15)20-19(13-4-2-1-3-5-13)23-21(24-20)17-12-16(25(27)28)10-11-18(17)26/h1-12,26H,(H,23,24)

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Potential Energy
Epot(MMFF94)=111.078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.814 g/mol  logS: -8.62769  SlogP: 5.6779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332077  Sterimol/B1: 2.83495  Sterimol/B2: 2.85953  Sterimol/B3: 3.29711
  Sterimol/B4: 9.7159  Sterimol/L: 15.9334 
 
 Surface and Volume Properties
  Accessible surface: 626.257  Positive charged surface: 278.233  Negative charged surface: 348.024  Volume: 345.375
  Hydrophobic surface: 491.432  Hydrophilic surface: 134.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.