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CHEMDIV-ZINC00426243

 MMsINC code: MMs00851456
Type: Neutral
Formula: C19H15N5O
SMILES:   O1c2[nH]nc(c2C(C(C#N)=C1N)c1cccnc1)-c1ccc(cc1)C
InChI:   InChI=1/C19H15N5O/c1-11-4-6-12(7-5-11)17-16-15(13-3-2-8-22-10-13)14(9-20)18(21)25-19(16)24-23-17/h2-8,10,15H,21H2,1H3,(H,23,24)/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.0088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.363 g/mol  logS: -4.64571  SlogP: 2.9983  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188954  Sterimol/B1: 3.79758  Sterimol/B2: 4.95889  Sterimol/B3: 5.18249
  Sterimol/B4: 5.498  Sterimol/L: 14.4826 
 
 Surface and Volume Properties
  Accessible surface: 549.528  Positive charged surface: 337.686  Negative charged surface: 211.841  Volume: 311.5
  Hydrophobic surface: 352.28  Hydrophilic surface: 197.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.