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CHEMSTAR-ZINC03059487

 MMsINC code: MMs01082826
Type: Neutral
Formula: C21H17N3O3
SMILES:   Oc1ccccc1\C=N\c1ccc(cc1)C(=O)N\N=C\c1ccccc1O
InChI:   InChI=1/C21H17N3O3/c25-19-7-3-1-5-16(19)13-22-18-11-9-15(10-12-18)21(27)24-23-14-17-6-2-4-8-20(17)26/h1-14,25-26H,(H,24,27)/b22-13+,23-14+

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Potential Energy
Epot(MMFF94)=126.794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.385 g/mol  logS: -4.73899  SlogP: 3.6123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00985379  Sterimol/B1: 2.19783  Sterimol/B2: 2.45464  Sterimol/B3: 3.84047
  Sterimol/B4: 6.29059  Sterimol/L: 22.6665 
 
 Surface and Volume Properties
  Accessible surface: 655.484  Positive charged surface: 389.062  Negative charged surface: 266.422  Volume: 343.625
  Hydrophobic surface: 497.333  Hydrophilic surface: 158.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.