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CHEMDIV-ZINC06744644

 MMsINC code: MMs01008734
Type: Neutral
Formula: C23H17FN4O2
SMILES:   Fc1ccccc1C1N(Cc2cccnc2)C(=O)c2[nH]nc(c12)-c1ccccc1O
InChI:   InChI=1/C23H17FN4O2/c24-17-9-3-1-7-15(17)22-19-20(16-8-2-4-10-18(16)29)26-27-21(19)23(30)28(22)13-14-6-5-11-25-12-14/h1-12,22,29H,13H2,(H,26,27)/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=99.421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.413 g/mol  logS: -4.74225  SlogP: 4.4237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.287501  Sterimol/B1: 2.5369  Sterimol/B2: 3.60625  Sterimol/B3: 7.03819
  Sterimol/B4: 7.3058  Sterimol/L: 15.3522 
 
 Surface and Volume Properties
  Accessible surface: 613.443  Positive charged surface: 371.615  Negative charged surface: 241.828  Volume: 364.375
  Hydrophobic surface: 457.02  Hydrophilic surface: 156.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.