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PUBCHEM-ZINC06145081

MMsINC code: MMs03562270

Type: Neutral
Formula: C13H17N3O3
SMILES:   O(C)c1cc(NC(=O)N(CCC#N)C)cc(OC)c1
InChI:   InChI=1/C13H17N3O3/c1-16(6-4-5-14)13(17)15-10-7-11(18-2)9-12(8-10)19-3/h7-9H,4,6H2,1-3H3,(H,15,17)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=46.9872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.297 g/mol  logS: -1.68225  SlogP: 2.08118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0590535  Sterimol/B1: 2.38527  Sterimol/B2: 2.57296  Sterimol/B3: 4.69135
  Sterimol/B4: 6.8067  Sterimol/L: 15.595 
 
 Surface and Volume Properties
  Accessible surface: 519.291  Positive charged surface: 399.26  Negative charged surface: 120.03  Volume: 258
  Hydrophobic surface: 387.115  Hydrophilic surface: 132.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.