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ASINEX-ZINC00801202

 MMsINC code: MMs00170248
Type: Neutral
Formula: C18H13N3O2
SMILES:   o1cccc1C(=O)Nc1cc2nc([nH]c2cc1)-c1ccccc1
InChI:   InChI=1/C18H13N3O2/c22-18(16-7-4-10-23-16)19-13-8-9-14-15(11-13)21-17(20-14)12-5-2-1-3-6-12/h1-11H,(H,19,22)(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.321 g/mol  logS: -6.2118  SlogP: 4.0752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00673096  Sterimol/B1: 2.55031  Sterimol/B2: 2.67518  Sterimol/B3: 3.55281
  Sterimol/B4: 5.18756  Sterimol/L: 19.672 
 
 Surface and Volume Properties
  Accessible surface: 549.616  Positive charged surface: 290.665  Negative charged surface: 258.951  Volume: 284.25
  Hydrophobic surface: 461.774  Hydrophilic surface: 87.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.