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NCID-ZINC04805015

 MMsINC code: MMs02408920
Type: Neutral
Formula: C16H16N6O4
SMILES:   O=[N+]([O-])c1ccc(N\N=C\CC\C=N/Nc2ccc([N+](=O)[O-])cc2)cc1
InChI:   InChI=1/C16H16N6O4/c23-21(24)15-7-3-13(4-8-15)19-17-11-1-2-12-18-20-14-5-9-16(10-6-14)22(25)26/h3-12,19-20H,1-2H2/b17-11-,18-12+

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Potential Energy
Epot(MMFF94)=124.926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.342 g/mol  logS: -4.23178  SlogP: 3.7788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452743  Sterimol/B1: 2.61232  Sterimol/B2: 4.33621  Sterimol/B3: 4.56631
  Sterimol/B4: 6.38208  Sterimol/L: 20.2252 
 
 Surface and Volume Properties
  Accessible surface: 644.391  Positive charged surface: 323.496  Negative charged surface: 320.895  Volume: 319.125
  Hydrophobic surface: 401.4  Hydrophilic surface: 242.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.