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KEYORGANICS-ZINC01391357

 MMsINC code: MMs02099889
Type: Neutral
Formula: C15H14N2O
SMILES:   O=C1NC(=NC(C)=C1CC#C)c1ccc(cc1)C
InChI:   InChI=1/C15H14N2O/c1-4-5-13-11(3)16-14(17-15(13)18)12-8-6-10(2)7-9-12/h1,6-9H,5H2,2-3H3,(H,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.0298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.29 g/mol  logS: -4.02474  SlogP: 2.16873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044547  Sterimol/B1: 3.02458  Sterimol/B2: 3.95071  Sterimol/B3: 4.22356
  Sterimol/B4: 4.4714  Sterimol/L: 15.0305 
 
 Surface and Volume Properties
  Accessible surface: 487.258  Positive charged surface: 267.484  Negative charged surface: 219.774  Volume: 245.375
  Hydrophobic surface: 406.428  Hydrophilic surface: 80.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.