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COMGENEX-ZINC06773254

 MMsINC code: MMs01205151
Type: Neutral
Formula: C23H19N5O3
SMILES:   O=C(NCCNc1nc(nc2c1cccc2)-c1ccccc1)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C23H19N5O3/c29-23(17-9-6-10-18(15-17)28(30)31)25-14-13-24-22-19-11-4-5-12-20(19)26-21(27-22)16-7-2-1-3-8-16/h1-12,15H,13-14H2,(H,25,29)(H,24,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.437 g/mol  logS: -7.6585  SlogP: 4.0469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0026792  Sterimol/B1: 2.37337  Sterimol/B2: 2.37689  Sterimol/B3: 2.55744
  Sterimol/B4: 11.6337  Sterimol/L: 19.8217 
 
 Surface and Volume Properties
  Accessible surface: 703.112  Positive charged surface: 348.972  Negative charged surface: 343.068  Volume: 384.625
  Hydrophobic surface: 537.641  Hydrophilic surface: 165.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.