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ENAMINE-ZINC05072791

 MMsINC code: MMs01583885
Type: Neutral
Formula: C14H14N4O3
SMILES:   O=C1N=C(NC(=C1)C)N\N=C\c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C14H14N4O3/c1-9-7-12(19)17-14(16-9)18-15-8-10-3-5-11(6-4-10)13(20)21-2/h3-8H,1-2H3,(H2,16,17,18,19)/b15-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.5116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.291 g/mol  logS: -3.20285  SlogP: 0.7863  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0038294  Sterimol/B1: 2.37527  Sterimol/B2: 2.37755  Sterimol/B3: 4.6499
  Sterimol/B4: 5.05211  Sterimol/L: 18.3384 
 
 Surface and Volume Properties
  Accessible surface: 541.876  Positive charged surface: 345.709  Negative charged surface: 196.167  Volume: 266.625
  Hydrophobic surface: 364.354  Hydrophilic surface: 177.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.