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KEYORGANICS-ZINC04110043

 MMsINC code: MMs02124525
Type: Neutral
Formula: C13H16N4O
SMILES:   O=C(Nc1n(nc(c1)C)C)NCc1ccccc1
InChI:   InChI=1/C13H16N4O/c1-10-8-12(17(2)16-10)15-13(18)14-9-11-6-4-3-5-7-11/h3-8H,9H2,1-2H3,(H2,14,15,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.9872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.298 g/mol  logS: -2.15079  SlogP: 2.67582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0520415  Sterimol/B1: 2.35802  Sterimol/B2: 3.61543  Sterimol/B3: 3.61943
  Sterimol/B4: 6.49952  Sterimol/L: 16.374 
 
 Surface and Volume Properties
  Accessible surface: 507.114  Positive charged surface: 334.158  Negative charged surface: 172.956  Volume: 244.75
  Hydrophobic surface: 424.816  Hydrophilic surface: 82.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.