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NCID-ZINC04823779

 MMsINC code: MMs02410087
Type: Neutral
Formula: C14H15N3O2
SMILES:   O(CC)C(=O)/C(=C\N1CCNc2c1cccc2)/C#N
InChI:   InChI=1/C14H15N3O2/c1-2-19-14(18)11(9-15)10-17-8-7-16-12-5-3-4-6-13(12)17/h3-6,10,16H,2,7-8H2,1H3/b11-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.293 g/mol  logS: -2.6525  SlogP: 1.88908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327005  Sterimol/B1: 3.1027  Sterimol/B2: 3.69504  Sterimol/B3: 4.8424
  Sterimol/B4: 4.92438  Sterimol/L: 15.7955 
 
 Surface and Volume Properties
  Accessible surface: 494.808  Positive charged surface: 322.702  Negative charged surface: 172.106  Volume: 248.25
  Hydrophobic surface: 340.089  Hydrophilic surface: 154.719
 
 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.