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PUBCHEM-ZINC04774068

 MMsINC code: MMs03169172
Type: Neutral
Formula: C13H11ClN4O4
SMILES:   Clc1cc(OC)c(NC(=O)Nc2ncc([N+](=O)[O-])cc2)cc1
InChI:   InChI=1/C13H11ClN4O4/c1-22-11-6-8(14)2-4-10(11)16-13(19)17-12-5-3-9(7-15-12)18(20)21/h2-7H,1H3,(H2,15,16,17,19)

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Potential Energy
Epot(MMFF94)=70.3781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.708 g/mol  logS: -3.88007  SlogP: 3.2958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017547  Sterimol/B1: 2.41023  Sterimol/B2: 2.56509  Sterimol/B3: 3.23822
  Sterimol/B4: 7.12687  Sterimol/L: 16.8526 
 
 Surface and Volume Properties
  Accessible surface: 535.383  Positive charged surface: 289.572  Negative charged surface: 245.811  Volume: 265.375
  Hydrophobic surface: 370.447  Hydrophilic surface: 164.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.