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PUBCHEM-ZINC06095347

 MMsINC code: MMs03541425
Type: Neutral
Formula: C14H15Cl2N3O
SMILES:   Clc1ccccc1CC(O)(Cn1ncnc1)C1(Cl)CC1
InChI:   InChI=1/C14H15Cl2N3O/c15-12-4-2-1-3-11(12)7-14(20,13(16)5-6-13)8-19-10-17-9-18-19/h1-4,9-10,20H,5-8H2/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=98.5819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.2 g/mol  logS: -3.55617  SlogP: 3.36297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15967  Sterimol/B1: 2.82657  Sterimol/B2: 3.37234  Sterimol/B3: 4.28809
  Sterimol/B4: 7.39758  Sterimol/L: 12.3637 
 
 Surface and Volume Properties
  Accessible surface: 472.279  Positive charged surface: 260.371  Negative charged surface: 211.908  Volume: 274.25
  Hydrophobic surface: 320.015  Hydrophilic surface: 152.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.