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ENAMINE-ZINC03564369

 MMsINC code: MMs01510596
Type: Neutral
Formula: C13H10ClN3O4
SMILES:   Clc1ncccc1NC(=O)COc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H10ClN3O4/c14-13-11(2-1-7-15-13)16-12(18)8-21-10-5-3-9(4-6-10)17(19)20/h1-7H,8H2,(H,16,18)

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Potential Energy
Epot(MMFF94)=103.891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.693 g/mol  logS: -4.00933  SlogP: 2.6607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00822522  Sterimol/B1: 2.1342  Sterimol/B2: 2.73677  Sterimol/B3: 3.14808
  Sterimol/B4: 6.24728  Sterimol/L: 17.8777 
 
 Surface and Volume Properties
  Accessible surface: 514.484  Positive charged surface: 234.661  Negative charged surface: 279.823  Volume: 252.75
  Hydrophobic surface: 364.19  Hydrophilic surface: 150.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.