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ASINEX-ZINC02420761

 MMsINC code: MMs00271046
Type: Neutral
Formula: C20H17N3O4
SMILES:   o1cccc1C1CC(=O)c2c(nc(nc2)NC(=O)c2ccccc2OC)C1
InChI:   InChI=1/C20H17N3O4/c1-26-18-6-3-2-5-13(18)19(25)23-20-21-11-14-15(22-20)9-12(10-16(14)24)17-7-4-8-27-17/h2-8,11-12H,9-10H2,1H3,(H,21,22,23,25)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.373 g/mol  logS: -4.88897  SlogP: 3.24317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0175379  Sterimol/B1: 3.19401  Sterimol/B2: 3.34221  Sterimol/B3: 3.55679
  Sterimol/B4: 7.29817  Sterimol/L: 18.791 
 
 Surface and Volume Properties
  Accessible surface: 624.484  Positive charged surface: 401.692  Negative charged surface: 222.792  Volume: 332
  Hydrophobic surface: 510.338  Hydrophilic surface: 114.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.