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PUBCHEM-ZINC03716582

 MMsINC code: MMs03055612
Type: Neutral
Formula: C15H18ClN3
SMILES:   Clc1cc(-n2nc(c3CCNc23)C(C)(C)C)ccc1
InChI:   InChI=1/C15H18ClN3/c1-15(2,3)13-12-7-8-17-14(12)19(18-13)11-6-4-5-10(16)9-11/h4-6,9,17H,7-8H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.783 g/mol  logS: -3.48337  SlogP: 3.79117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0964609  Sterimol/B1: 2.38349  Sterimol/B2: 4.00654  Sterimol/B3: 4.85986
  Sterimol/B4: 6.191  Sterimol/L: 13.6076 
 
 Surface and Volume Properties
  Accessible surface: 504.367  Positive charged surface: 295.084  Negative charged surface: 209.283  Volume: 269.75
  Hydrophobic surface: 410.781  Hydrophilic surface: 93.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.