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COMGENEX-ZINC00320226

 MMsINC code: MMs01121827
Type: Tautomer
Formula: C18H20ClN3
SMILES:   Clc1cc(ccc1)-c1nc2n(C=CC(=C2)C)c1NC(C)(C)C
InChI:   InChI=1/C18H20ClN3/c1-12-8-9-22-15(10-12)20-16(17(22)21-18(2,3)4)13-6-5-7-14(19)11-13/h5-11,21H,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=296.673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.832 g/mol  logS: -5.16494  SlogP: 5.3015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0743677  Sterimol/B1: 2.51959  Sterimol/B2: 3.16628  Sterimol/B3: 3.98657
  Sterimol/B4: 8.4035  Sterimol/L: 14.8988 
 
 Surface and Volume Properties
  Accessible surface: 538.933  Positive charged surface: 286.639  Negative charged surface: 252.294  Volume: 301.625
  Hydrophobic surface: 476.127  Hydrophilic surface: 62.806
 
 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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01121826
COMGENEX-ZINC00320226