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NCID-ZINC04506054

 MMsINC code: MMs02388810
Type: Neutral
Formula: C16H18N4O3
SMILES:   OCCN(CC)c1ccc(N=Nc2ccc([N+](=O)[O-])cc2)cc1
InChI:   InChI=1/C16H18N4O3/c1-2-19(11-12-21)15-7-3-13(4-8-15)17-18-14-5-9-16(10-6-14)20(22)23/h3-10,21H,2,11-12H2,1H3/b18-17+

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Potential Energy
Epot(MMFF94)=106.977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.345 g/mol  logS: -4.11999  SlogP: 3.8288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277465  Sterimol/B1: 2.24913  Sterimol/B2: 2.31589  Sterimol/B3: 4.19939
  Sterimol/B4: 6.56276  Sterimol/L: 17.6538 
 
 Surface and Volume Properties
  Accessible surface: 574.789  Positive charged surface: 337.28  Negative charged surface: 237.509  Volume: 297.625
  Hydrophobic surface: 415.37  Hydrophilic surface: 159.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.