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NCID-ZINC04804002

 MMsINC code: MMs02408324
Type: Neutral
Formula: C24H18N4O4
SMILES:   Oc1c(cc2c(cccc2)c1N=Nc1ccc(cc1[N+](=O)[O-])C)C(=O)Nc1ccccc1
InChI:   InChI=1/C24H18N4O4/c1-15-11-12-20(21(13-15)28(31)32)26-27-22-18-10-6-5-7-16(18)14-19(23(22)29)24(30)25-17-8-3-2-4-9-17/h2-14,29H,1H3,(H,25,30)/b27-26+

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Potential Energy
Epot(MMFF94)=158.555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.432 g/mol  logS: -8.02775  SlogP: 6.42972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00882657  Sterimol/B1: 2.66969  Sterimol/B2: 2.86115  Sterimol/B3: 4.22978
  Sterimol/B4: 9.74047  Sterimol/L: 19.4033 
 
 Surface and Volume Properties
  Accessible surface: 684.914  Positive charged surface: 348.215  Negative charged surface: 325.515  Volume: 387.75
  Hydrophobic surface: 576.52  Hydrophilic surface: 108.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.