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CHEMSTAR-ZINC04468955

MMsINC code: MMs01111982

Type: Neutral
Formula: C15H16N2O2
SMILES:   O=C/1N\C(=C/C(C)C)\C(=O)N\C\1=C\c1ccccc1
InChI:   InChI=1/C15H16N2O2/c1-10(2)8-12-14(18)17-13(15(19)16-12)9-11-6-4-3-5-7-11/h3-10H,1-2H3,(H,16,19)(H,17,18)/b12-8-,13-9-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=73.8288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.305 g/mol  logS: -4.03296  SlogP: 1.8134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465251  Sterimol/B1: 2.54327  Sterimol/B2: 4.35037  Sterimol/B3: 4.44439
  Sterimol/B4: 4.51177  Sterimol/L: 15.4795 
 
 Surface and Volume Properties
  Accessible surface: 498.31  Positive charged surface: 292.23  Negative charged surface: 206.08  Volume: 252.375
  Hydrophobic surface: 341.957  Hydrophilic surface: 156.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.