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KEYORGANICS-ZINC04052631

 MMsINC code: MMs02119738
Type: Neutral
Formula: C18H16N4O2
SMILES:   O=[N+]([O-])c1ccc(N2CCc3c(nn(c3)-c3ccccc3)C2)cc1
InChI:   InChI=1/C18H16N4O2/c23-22(24)17-8-6-15(7-9-17)20-11-10-14-12-21(19-18(14)13-20)16-4-2-1-3-5-16/h1-9,12H,10-11,13H2

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Potential Energy
Epot(MMFF94)=156.802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.352 g/mol  logS: -4.36112  SlogP: 3.60957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00978817  Sterimol/B1: 2.46137  Sterimol/B2: 3.1617  Sterimol/B3: 3.52389
  Sterimol/B4: 5.43731  Sterimol/L: 19.1806 
 
 Surface and Volume Properties
  Accessible surface: 554.465  Positive charged surface: 287.41  Negative charged surface: 267.055  Volume: 300.25
  Hydrophobic surface: 432.157  Hydrophilic surface: 122.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.