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ENAMINE-ZINC03528291

 MMsINC code: MMs01492447
Type: Tautomer
Formula: C14H18N4O4
SMILES:   Oc1c(\C=N/N2C(=O)C(NC2=O)(CC)C)c(cnc1C)CO
InChI:   InChI=1/C14H18N4O4/c1-4-14(3)12(21)18(13(22)17-14)16-6-10-9(7-19)5-15-8(2)11(10)20/h5-6,19-20H,4,7H2,1-3H3,(H,17,22)/b16-6-/t14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.322 g/mol  logS: -1.36214  SlogP: 0.90872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.274192  Sterimol/B1: 3.00292  Sterimol/B2: 3.69068  Sterimol/B3: 5.60715
  Sterimol/B4: 6.18677  Sterimol/L: 12.4787 
 
 Surface and Volume Properties
  Accessible surface: 481.411  Positive charged surface: 334.656  Negative charged surface: 146.755  Volume: 277.75
  Hydrophobic surface: 260.265  Hydrophilic surface: 221.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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MMs01492446
ENAMINE-ZINC03528291