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NCID-ZINC01646799

 MMsINC code: MMs02287419
Type: Neutral
Formula: C14H14ClN5O
SMILES:   Clc1nc(nc2n(cnc12)CCOC)Nc1ccccc1
InChI:   InChI=1/C14H14ClN5O/c1-21-8-7-20-9-16-11-12(15)18-14(19-13(11)20)17-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,17,18,19)

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Potential Energy
Epot(MMFF94)=55.3131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.753 g/mol  logS: -4.7762  SlogP: 3.1361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297768  Sterimol/B1: 2.11885  Sterimol/B2: 3.09964  Sterimol/B3: 3.67808
  Sterimol/B4: 8.06536  Sterimol/L: 16.1163 
 
 Surface and Volume Properties
  Accessible surface: 542.699  Positive charged surface: 358.377  Negative charged surface: 184.322  Volume: 275.5
  Hydrophobic surface: 458.159  Hydrophilic surface: 84.54
 
 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.