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CHEMBRIDGE-ZINC00752955

 MMsINC code: MMs00643153
Type: Neutral
Formula: C23H15N3O3
SMILES:   o1c2ncnc(NC(=O)c3occc3)c2c(c1-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C23H15N3O3/c27-22(17-12-7-13-28-17)26-21-19-18(15-8-3-1-4-9-15)20(16-10-5-2-6-11-16)29-23(19)25-14-24-21/h1-14H,(H,24,25,26,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.391 g/mol  logS: -9.35195  SlogP: 5.4021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556882  Sterimol/B1: 2.52895  Sterimol/B2: 3.43362  Sterimol/B3: 3.57547
  Sterimol/B4: 10.1818  Sterimol/L: 16.9592 
 
 Surface and Volume Properties
  Accessible surface: 614.196  Positive charged surface: 364.62  Negative charged surface: 244.608  Volume: 353.75
  Hydrophobic surface: 485.896  Hydrophilic surface: 128.3
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.