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PUBCHEM-ZINC00013212

 MMsINC code: MMs02626534
Type: Neutral
Formula: C14H14N4O
SMILES:   O=C1N(c2cccnc2N(c2ncccc12)CC)C
InChI:   InChI=1/C14H14N4O/c1-3-18-12-10(6-4-8-15-12)14(19)17(2)11-7-5-9-16-13(11)18/h4-9H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.293 g/mol  logS: -1.7881  SlogP: 2.2246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.424203  Sterimol/B1: 2.2189  Sterimol/B2: 2.80686  Sterimol/B3: 6.05367
  Sterimol/B4: 6.38449  Sterimol/L: 11.6829 
 
 Surface and Volume Properties
  Accessible surface: 451.678  Positive charged surface: 324.357  Negative charged surface: 127.321  Volume: 244.875
  Hydrophobic surface: 374.308  Hydrophilic surface: 77.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.