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ASINEX-ZINC02405434

 MMsINC code: MMs00270919
Type: Neutral
Formula: C19H14ClN3O3
SMILES:   Clc1cc(ccc1)C(=O)Nc1nc2CC(CC(=O)c2cn1)c1occc1
InChI:   InChI=1/C19H14ClN3O3/c20-13-4-1-3-11(7-13)18(25)23-19-21-10-14-15(22-19)8-12(9-16(14)24)17-5-2-6-26-17/h1-7,10,12H,8-9H2,(H,21,22,23,25)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=45.994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.792 g/mol  logS: -5.57288  SlogP: 3.88797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196869  Sterimol/B1: 3.21717  Sterimol/B2: 3.55744  Sterimol/B3: 5.18101
  Sterimol/B4: 5.92002  Sterimol/L: 18.7178 
 
 Surface and Volume Properties
  Accessible surface: 596.663  Positive charged surface: 307.79  Negative charged surface: 288.874  Volume: 321.25
  Hydrophobic surface: 485.091  Hydrophilic surface: 111.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.