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PUBCHEM-ZINC00797015

 MMsINC code: MMs02738378
Type: Neutral
Formula: C19H18ClN5O2
SMILES:   Clc1ccc(cc1)-c1nn(nn1)CC(=O)NCC1OCCc2c1cccc2
InChI:   InChI=1/C19H18ClN5O2/c20-15-7-5-14(6-8-15)19-22-24-25(23-19)12-18(26)21-11-17-16-4-2-1-3-13(16)9-10-27-17/h1-8,17H,9-12H2,(H,21,26)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=88.1614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.839 g/mol  logS: -4.9164  SlogP: 2.78557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326945  Sterimol/B1: 2.88335  Sterimol/B2: 3.01189  Sterimol/B3: 4.14838
  Sterimol/B4: 7.16315  Sterimol/L: 20.6669 
 
 Surface and Volume Properties
  Accessible surface: 657.642  Positive charged surface: 360.805  Negative charged surface: 296.837  Volume: 344.625
  Hydrophobic surface: 543.939  Hydrophilic surface: 113.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.