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CHEMDIV-ZINC06798613

 MMsINC code: MMs01026959
Type: Neutral
Formula: C19H16ClN5O3
SMILES:   Clc1ccc(cc1)CCNC(=O)CN1N=Cn2nc(cc2C1=O)-c1occc1
InChI:   InChI=1/C19H16ClN5O3/c20-14-5-3-13(4-6-14)7-8-21-18(26)11-24-19(27)16-10-15(17-2-1-9-28-17)23-25(16)12-22-24/h1-6,9-10,12H,7-8,11H2,(H,21,26)

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Potential Energy
Epot(MMFF94)=89.3095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.822 g/mol  logS: -5.24597  SlogP: 2.40257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442583  Sterimol/B1: 3.29069  Sterimol/B2: 3.45624  Sterimol/B3: 4.43861
  Sterimol/B4: 6.24297  Sterimol/L: 22.0815 
 
 Surface and Volume Properties
  Accessible surface: 676.842  Positive charged surface: 354.332  Negative charged surface: 322.51  Volume: 350.75
  Hydrophobic surface: 507.934  Hydrophilic surface: 168.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.