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ASINEX-ZINC04560984

 MMsINC code: MMs00352527
Type: Neutral
Formula: C15H16N4O
SMILES:   O=C(N\N=C(\C)/c1ccc(N)cc1)c1ccc(N)cc1
InChI:   InChI=1/C15H16N4O/c1-10(11-2-6-13(16)7-3-11)18-19-15(20)12-4-8-14(17)9-5-12/h2-9H,16-17H2,1H3,(H,19,20)/b18-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.32 g/mol  logS: -3.28607  SlogP: 2.005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00211184  Sterimol/B1: 2.08006  Sterimol/B2: 2.10294  Sterimol/B3: 2.51211
  Sterimol/B4: 6.18809  Sterimol/L: 18.1005 
 
 Surface and Volume Properties
  Accessible surface: 520.5  Positive charged surface: 310.021  Negative charged surface: 210.479  Volume: 264.625
  Hydrophobic surface: 341.369  Hydrophilic surface: 179.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.