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ENAMINE-ZINC05255236

 MMsINC code: MMs01602042
Type: Neutral
Formula: C16H19N5O
SMILES:   o1nc(C)c(Cn2nc(nn2)-c2ccc(cc2)C(C)C)c1C
InChI:   InChI=1/C16H19N5O/c1-10(2)13-5-7-14(8-6-13)16-17-20-21(18-16)9-15-11(3)19-22-12(15)4/h5-8,10H,9H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.5274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.362 g/mol  logS: -4.46052  SlogP: 3.38304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547662  Sterimol/B1: 2.79262  Sterimol/B2: 3.14679  Sterimol/B3: 4.151
  Sterimol/B4: 6.83013  Sterimol/L: 16.6361 
 
 Surface and Volume Properties
  Accessible surface: 553.339  Positive charged surface: 321.681  Negative charged surface: 231.657  Volume: 291.25
  Hydrophobic surface: 422.496  Hydrophilic surface: 130.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.