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NCID-ZINC04773714

 MMsINC code: MMs02403437
Type: Neutral
Formula: C14H12N4O4
SMILES:   o1[n+]([O-])c2cc(N(CC)c3ccccc3)c([N+](=O)[O-])cc2n1
InChI:   InChI=1/C14H12N4O4/c1-2-16(10-6-4-3-5-7-10)13-9-12-11(15-22-18(12)21)8-14(13)17(19)20/h3-9H,2H2,1H3

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Potential Energy
Epot(MMFF94)=169.082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.274 g/mol  logS: -5.04153  SlogP: 2.5274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.291013  Sterimol/B1: 2.49945  Sterimol/B2: 4.49443  Sterimol/B3: 5.83734
  Sterimol/B4: 7.77551  Sterimol/L: 13.005 
 
 Surface and Volume Properties
  Accessible surface: 476.407  Positive charged surface: 199.446  Negative charged surface: 276.96  Volume: 255.875
  Hydrophobic surface: 301.463  Hydrophilic surface: 174.944
 
 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.