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ENAMINE-ZINC05424487

 MMsINC code: MMs01611419
Type: Neutral
Formula: C19H17ClN4O3
SMILES:   Clc1n(nc(C)c1C(=O)NNC(=O)c1ccccc1O)Cc1ccccc1
InChI:   InChI=1/C19H17ClN4O3/c1-12-16(17(20)24(23-12)11-13-7-3-2-4-8-13)19(27)22-21-18(26)14-9-5-6-10-15(14)25/h2-10,25H,11H2,1H3,(H,21,26)(H,22,27)

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Potential Energy
Epot(MMFF94)=107.554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.823 g/mol  logS: -4.67834  SlogP: 2.94002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584159  Sterimol/B1: 2.15964  Sterimol/B2: 2.23725  Sterimol/B3: 5.56693
  Sterimol/B4: 7.65927  Sterimol/L: 19.2795 
 
 Surface and Volume Properties
  Accessible surface: 646.24  Positive charged surface: 336.876  Negative charged surface: 309.364  Volume: 345.5
  Hydrophobic surface: 497.719  Hydrophilic surface: 148.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.