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CHEMDIV-ZINC02472078

 MMsINC code: MMs00879392
Type: Neutral
Formula: C19H20ClN5O
SMILES:   Clc1ccc(cc1)C1n2nc(nc2NC(C1)c1ccc(OCC)cc1)N
InChI:   InChI=1/C19H20ClN5O/c1-2-26-15-9-5-12(6-10-15)16-11-17(13-3-7-14(20)8-4-13)25-19(22-16)23-18(21)24-25/h3-10,16-17H,2,11H2,1H3,(H3,21,22,23,24)/t16-,17-/m0/s1

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Potential Energy
Epot(MMFF94)=73.9085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.856 g/mol  logS: -5.5965  SlogP: 4.2497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.237412  Sterimol/B1: 2.57004  Sterimol/B2: 4.34837  Sterimol/B3: 6.63488
  Sterimol/B4: 6.97692  Sterimol/L: 16.9277 
 
 Surface and Volume Properties
  Accessible surface: 621.383  Positive charged surface: 370.768  Negative charged surface: 250.615  Volume: 340.625
  Hydrophobic surface: 443.278  Hydrophilic surface: 178.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.