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SIAL-ZINC00399262

 MMsINC code: MMs03912453
Type: Neutral
Formula: C14H13ClN2O4
SMILES:   Clc1cc(NC(Oc2ncccc2)=O)c(OC)cc1OC
InChI:   InChI=1/C14H13ClN2O4/c1-19-11-8-12(20-2)10(7-9(11)15)17-14(18)21-13-5-3-4-6-16-13/h3-8H,1-2H3,(H,17,18)

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Potential Energy
Epot(MMFF94)=95.6841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.721 g/mol  logS: -3.28429  SlogP: 3.3631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0152857  Sterimol/B1: 2.40328  Sterimol/B2: 2.56485  Sterimol/B3: 3.05495
  Sterimol/B4: 8.42126  Sterimol/L: 16.4597 
 
 Surface and Volume Properties
  Accessible surface: 535.5  Positive charged surface: 363.396  Negative charged surface: 172.104  Volume: 268.875
  Hydrophobic surface: 459.364  Hydrophilic surface: 76.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.