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ENAMINE-ZINC06657940

 MMsINC code: MMs01695150
Type: Neutral
Formula: C19H18ClN5O4
SMILES:   Clc1ccc(cc1)-c1oc(nn1)CN(C(=O)CCN1NC(=O)C=CC1=O)C1CC1
InChI:   InChI=1/C19H18ClN5O4/c20-13-3-1-12(2-4-13)19-22-21-16(29-19)11-24(14-5-6-14)17(27)9-10-25-18(28)8-7-15(26)23-25/h1-4,7-8,14H,5-6,9-11H2,(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.5727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.837 g/mol  logS: -5.39819  SlogP: 1.9671  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.087283  Sterimol/B1: 3.33751  Sterimol/B2: 3.3678  Sterimol/B3: 4.68774
  Sterimol/B4: 7.30892  Sterimol/L: 19.958 
 
 Surface and Volume Properties
  Accessible surface: 668.87  Positive charged surface: 343.176  Negative charged surface: 325.694  Volume: 364.375
  Hydrophobic surface: 440.004  Hydrophilic surface: 228.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.