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COMGENEX-ZINC04507732

 MMsINC code: MMs01143059
Type: Neutral
Formula: C18H19ClN4O2
SMILES:   Clc1ccccc1-n1nc(cc1C(=O)NCCOC)-c1n(ccc1)C
InChI:   InChI=1/C18H19ClN4O2/c1-22-10-5-8-16(22)14-12-17(18(24)20-9-11-25-2)23(21-14)15-7-4-3-6-13(15)19/h3-8,10,12H,9,11H2,1-2H3,(H,20,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.829 g/mol  logS: -3.41598  SlogP: 3.2666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0654802  Sterimol/B1: 3.52995  Sterimol/B2: 3.62002  Sterimol/B3: 3.73055
  Sterimol/B4: 11.18  Sterimol/L: 14.079 
 
 Surface and Volume Properties
  Accessible surface: 631.794  Positive charged surface: 396.887  Negative charged surface: 234.907  Volume: 336.5
  Hydrophobic surface: 559.222  Hydrophilic surface: 72.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.