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ASINEX-ZINC00196446

 MMsINC code: MMs00090195
Type: Neutral
Formula: C20H15N3O3
SMILES:   o1c2c(nc1-c1ccncc1)cc(NC(=O)c1cc(OC)ccc1)cc2
InChI:   InChI=1/C20H15N3O3/c1-25-16-4-2-3-14(11-16)19(24)22-15-5-6-18-17(12-15)23-20(26-18)13-7-9-21-10-8-13/h2-12H,1H3,(H,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.6853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.358 g/mol  logS: -5.46278  SlogP: 4.1507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00913744  Sterimol/B1: 2.19149  Sterimol/B2: 2.99925  Sterimol/B3: 3.18926
  Sterimol/B4: 7.30342  Sterimol/L: 20.0163 
 
 Surface and Volume Properties
  Accessible surface: 607.24  Positive charged surface: 398.713  Negative charged surface: 208.526  Volume: 322.75
  Hydrophobic surface: 505.363  Hydrophilic surface: 101.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.