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ENAMINE-ZINC03173160

 MMsINC code: MMs01294911
Type: Neutral
Formula: C19H16N4O
SMILES:   OC1(C=C(Nn2cnnc2)C=C1c1ccccc1)c1ccccc1
InChI:   InChI=1/C19H16N4O/c24-19(16-9-5-2-6-10-16)12-17(22-23-13-20-21-14-23)11-18(19)15-7-3-1-4-8-15/h1-14,22,24H/t19-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.9241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.364 g/mol  logS: -4.14356  SlogP: 3.002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.239413  Sterimol/B1: 2.31621  Sterimol/B2: 4.10876  Sterimol/B3: 4.60935
  Sterimol/B4: 9.00328  Sterimol/L: 13.1206 
 
 Surface and Volume Properties
  Accessible surface: 547.382  Positive charged surface: 315.4  Negative charged surface: 231.981  Volume: 308
  Hydrophobic surface: 434.642  Hydrophilic surface: 112.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.