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PUBCHEM-ZINC03833454

 MMsINC code: MMs03077477
Type: Neutral
Formula: C16H21N3O3
SMILES:   O=C(Cn1cc([N+](=O)[O-])nc1C)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C16H21N3O3/c1-10-17-15(19(21)22)9-18(10)8-14(20)16-5-11-2-12(6-16)4-13(3-11)7-16/h9,11-13H,2-8H2,1H3/t11-,12+,13-,16-

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Potential Energy
Epot(MMFF94)=79.3566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.362 g/mol  logS: -4.70611  SlogP: 3.15162  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.118467  Sterimol/B1: 2.02572  Sterimol/B2: 3.86615  Sterimol/B3: 3.98386
  Sterimol/B4: 6.98895  Sterimol/L: 15.0473 
 
 Surface and Volume Properties
  Accessible surface: 514.009  Positive charged surface: 320.074  Negative charged surface: 193.935  Volume: 281.375
  Hydrophobic surface: 364.843  Hydrophilic surface: 149.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.