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CHEMBRIDGE-ZINC04989796

 MMsINC code: MMs00822085
Type: Neutral
Formula: C23H19N5O2
SMILES:   O=[N+]([O-])c1ccc(cc1)/C(=N/Nc1nc(nc2c1cccc2)-c1ccc(cc1)C)/C
InChI:   InChI=1/C23H19N5O2/c1-15-7-9-18(10-8-15)22-24-21-6-4-3-5-20(21)23(25-22)27-26-16(2)17-11-13-19(14-12-17)28(29)30/h3-14H,1-2H3,(H,24,25,27)/b26-16+

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Potential Energy
Epot(MMFF94)=131.095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.438 g/mol  logS: -8.32368  SlogP: 5.34952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00415149  Sterimol/B1: 2.07151  Sterimol/B2: 2.10471  Sterimol/B3: 2.51214
  Sterimol/B4: 12.9755  Sterimol/L: 16.7816 
 
 Surface and Volume Properties
  Accessible surface: 678.375  Positive charged surface: 326.075  Negative charged surface: 341.679  Volume: 374.5
  Hydrophobic surface: 542.019  Hydrophilic surface: 136.356
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.