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IFLAB-ZINC05254655

 MMsINC code: MMs02085002
Type: Neutral
Formula: C14H19N5O2
SMILES:   O=C1N(CC(=O)NC)C(n2nc(cc2C)C)=NC(C)=C1C
InChI:   InChI=1/C14H19N5O2/c1-8-6-9(2)19(17-8)14-16-11(4)10(3)13(21)18(14)7-12(20)15-5/h6H,7H2,1-5H3,(H,15,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.0608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.339 g/mol  logS: -1.86342  SlogP: 0.58614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0838784  Sterimol/B1: 2.68935  Sterimol/B2: 3.875  Sterimol/B3: 4.06963
  Sterimol/B4: 6.86638  Sterimol/L: 12.5051 
 
 Surface and Volume Properties
  Accessible surface: 516.492  Positive charged surface: 364.167  Negative charged surface: 152.324  Volume: 276.875
  Hydrophobic surface: 419.937  Hydrophilic surface: 96.555
 
 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.