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PUBCHEM-ZINC06280377

 MMsINC code: MMs03655586
Type: Neutral
Formula: C16H17N3O2
SMILES:   O=[N+]([O-])c1cc(N\N=C\c2c(cc(cc2C)C)C)ccc1
InChI:   InChI=1/C16H17N3O2/c1-11-7-12(2)16(13(3)8-11)10-17-18-14-5-4-6-15(9-14)19(20)21/h4-10,18H,1-3H3/b17-10+

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Potential Energy
Epot(MMFF94)=104.352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.331 g/mol  logS: -5.2189  SlogP: 3.96606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00822232  Sterimol/B1: 2.5046  Sterimol/B2: 2.53752  Sterimol/B3: 3.07836
  Sterimol/B4: 6.12414  Sterimol/L: 17.3842 
 
 Surface and Volume Properties
  Accessible surface: 529.023  Positive charged surface: 285.102  Negative charged surface: 243.921  Volume: 277.5
  Hydrophobic surface: 408.304  Hydrophilic surface: 120.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.