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IBS-ZINC02300600

 MMsINC code: MMs01827398
Type: Neutral
Formula: C20H19ClN4O3
SMILES:   Clc1ccc(cc1)-c1ncn(c1)CC(=O)NNC(=C)c1cc(OC)c(O)cc1
InChI:   InChI=1/C20H19ClN4O3/c1-13(15-5-8-18(26)19(9-15)28-2)23-24-20(27)11-25-10-17(22-12-25)14-3-6-16(21)7-4-14/h3-10,12,23,26H,1,11H2,2H3,(H,24,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.85 g/mol  logS: -4.90055  SlogP: 3.4758  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.037099  Sterimol/B1: 3.46771  Sterimol/B2: 3.82994  Sterimol/B3: 4.85927
  Sterimol/B4: 5.66224  Sterimol/L: 22.2989 
 
 Surface and Volume Properties
  Accessible surface: 693.754  Positive charged surface: 396.111  Negative charged surface: 297.643  Volume: 366.375
  Hydrophobic surface: 525.315  Hydrophilic surface: 168.439
 
 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.