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ASINEX-ZINC00215386

 MMsINC code: MMs00093543
Type: Neutral
Formula: C15H14N4O2
SMILES:   o1cccc1-c1nc(n(n1)C(=O)CCc1ccccc1)N
InChI:   InChI=1/C15H14N4O2/c16-15-17-14(12-7-4-10-21-12)18-19(15)13(20)9-8-11-5-2-1-3-6-11/h1-7,10H,8-9H2,(H2,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.0092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.303 g/mol  logS: -4.55172  SlogP: 2.39327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494365  Sterimol/B1: 3.61721  Sterimol/B2: 3.6177  Sterimol/B3: 3.80277
  Sterimol/B4: 7.27819  Sterimol/L: 16.1947 
 
 Surface and Volume Properties
  Accessible surface: 537.711  Positive charged surface: 307.822  Negative charged surface: 229.889  Volume: 268.625
  Hydrophobic surface: 391.911  Hydrophilic surface: 145.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.