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CHEMBRIDGE-ZINC04673340

 MMsINC code: MMs00775821
Type: Neutral
Formula: C14H9Cl2N3O4
SMILES:   Clc1ccccc1/C(=N\OC(=O)c1cc([N+](=O)[O-])c(Cl)cc1)/N
InChI:   InChI=1/C14H9Cl2N3O4/c15-10-4-2-1-3-9(10)13(17)18-23-14(20)8-5-6-11(16)12(7-8)19(21)22/h1-7H,(H2,17,18)

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Potential Energy
Epot(MMFF94)=131.029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.149 g/mol  logS: -6.18704  SlogP: 3.3789  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.18595e-07  Sterimol/B1: 2.0993  Sterimol/B2: 2.10019  Sterimol/B3: 3.78498
  Sterimol/B4: 5.01062  Sterimol/L: 17.4339 
 
 Surface and Volume Properties
  Accessible surface: 535.411  Positive charged surface: 207.178  Negative charged surface: 328.232  Volume: 279.125
  Hydrophobic surface: 373.216  Hydrophilic surface: 162.195
 
 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.