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ASINEX-ZINC04974046

 MMsINC code: MMs00419393
Type: Neutral
Formula: C14H14ClN3O4
SMILES:   Clc1cc([N+](=O)[O-])c(NCCNC(=O)c2oc(cc2)C)cc1
InChI:   InChI=1/C14H14ClN3O4/c1-9-2-5-13(22-9)14(19)17-7-6-16-11-4-3-10(15)8-12(11)18(20)21/h2-5,8,16H,6-7H2,1H3,(H,17,19)

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Potential Energy
Epot(MMFF94)=73.7944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.736 g/mol  logS: -4.71129  SlogP: 2.99152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00805189  Sterimol/B1: 2.52494  Sterimol/B2: 2.56275  Sterimol/B3: 2.76623
  Sterimol/B4: 6.48446  Sterimol/L: 17.7616 
 
 Surface and Volume Properties
  Accessible surface: 565.334  Positive charged surface: 272.155  Negative charged surface: 293.179  Volume: 280.875
  Hydrophobic surface: 422.094  Hydrophilic surface: 143.24
 
 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.