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PUBCHEM-ZINC06201810

 MMsINC code: MMs03609357
Type: Neutral
Formula: C15H13ClN4O6
SMILES:   Clc1cc(/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])/CC)c(O)cc1
O
InChI:   InChI=1/C15H13ClN4O6/c1-2-11(9-6-10(16)15(22)7-14(9)21)17-18-12-4-3-8(19(23)24)5-13(12)20(25)26/h3-7,18,21-22H,2H2,1H3/b17-11-

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Potential Energy
Epot(MMFF94)=142.376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.744 g/mol  logS: -5.10569  SlogP: 3.7938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0943823  Sterimol/B1: 2.43855  Sterimol/B2: 3.88082  Sterimol/B3: 5.11269
  Sterimol/B4: 8.72784  Sterimol/L: 14.8206 
 
 Surface and Volume Properties
  Accessible surface: 578.068  Positive charged surface: 247.983  Negative charged surface: 330.085  Volume: 307.5
  Hydrophobic surface: 322.775  Hydrophilic surface: 255.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.