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PUBCHEM-ZINC05818015

 MMsINC code: MMs03397234
Type: Neutral
Formula: C14H14ClN3O2
SMILES:   Clc1ccc(cc1)C1(NC(Cc2[nH]cnc12)C(O)=O)C
InChI:   InChI=1/C14H14ClN3O2/c1-14(8-2-4-9(15)5-3-8)12-10(16-7-17-12)6-11(18-14)13(19)20/h2-5,7,11,18H,6H2,1H3,(H,16,17)(H,19,20)/t11-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=84.1195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.738 g/mol  logS: -3.04455  SlogP: 2.23697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174501  Sterimol/B1: 1.969  Sterimol/B2: 4.51003  Sterimol/B3: 5.34395
  Sterimol/B4: 5.92777  Sterimol/L: 13.9639 
 
 Surface and Volume Properties
  Accessible surface: 485.417  Positive charged surface: 280.917  Negative charged surface: 204.5  Volume: 256.75
  Hydrophobic surface: 333.089  Hydrophilic surface: 152.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.