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IBS-ZINC06669584

 MMsINC code: MMs01964940
Type: Neutral
Formula: C19H16N6O
SMILES:   O=C(Nc1n(ncc1C#N)-c1nc(cc(n1)C)C)\C=C\c1ccccc1
InChI:   InChI=1/C19H16N6O/c1-13-10-14(2)23-19(22-13)25-18(16(11-20)12-21-25)24-17(26)9-8-15-6-4-3-5-7-15/h3-10,12H,1-2H3,(H,24,26)/b9-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.378 g/mol  logS: -4.80817  SlogP: 2.80272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554922  Sterimol/B1: 2.36919  Sterimol/B2: 2.74228  Sterimol/B3: 4.27776
  Sterimol/B4: 10.2026  Sterimol/L: 16.8378 
 
 Surface and Volume Properties
  Accessible surface: 624.589  Positive charged surface: 357.36  Negative charged surface: 267.23  Volume: 332
  Hydrophobic surface: 473.724  Hydrophilic surface: 150.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.