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MAYBRIDGE-ZINC00114339

 MMsINC code: MMs02133982
Type: Neutral
Formula: C15H10ClN3O3
SMILES:   Clc1ccc(NC(=O)c2[nH]c3c(c2)cccc3[N+](=O)[O-])cc1
InChI:   InChI=1/C15H10ClN3O3/c16-10-4-6-11(7-5-10)17-15(20)12-8-9-2-1-3-13(19(21)22)14(9)18-12/h1-8,18H,(H,17,20)

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Potential Energy
Epot(MMFF94)=68.3456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.716 g/mol  logS: -5.32221  SlogP: 3.9818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0108271  Sterimol/B1: 2.414  Sterimol/B2: 2.83961  Sterimol/B3: 3.33584
  Sterimol/B4: 5.90812  Sterimol/L: 17.1766 
 
 Surface and Volume Properties
  Accessible surface: 518.326  Positive charged surface: 200.49  Negative charged surface: 311.725  Volume: 265.875
  Hydrophobic surface: 387.979  Hydrophilic surface: 130.347
 
 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.