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IBS-ZINC06719453

 MMsINC code: MMs01966558
Type: Neutral
Formula: C19H16N6O
SMILES:   o1cccc1Cn1c2N=Cn3nc(nc3-c2c(C)c1C)-c1ccncc1
InChI:   InChI=1/C19H16N6O/c1-12-13(2)24(10-15-4-3-9-26-15)18-16(12)19-22-17(23-25(19)11-21-18)14-5-7-20-8-6-14/h3-9,11H,10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.5997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.378 g/mol  logS: -5.18911  SlogP: 3.85464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582561  Sterimol/B1: 2.1094  Sterimol/B2: 3.66012  Sterimol/B3: 3.90534
  Sterimol/B4: 7.69095  Sterimol/L: 16.9663 
 
 Surface and Volume Properties
  Accessible surface: 589.734  Positive charged surface: 378.166  Negative charged surface: 211.568  Volume: 326.75
  Hydrophobic surface: 491.188  Hydrophilic surface: 98.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.