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PUBCHEM-ZINC05319167

 MMsINC code: MMs03239237
Type: Neutral
Formula: C13H12N4O3
SMILES:   O(C)c1cc(N=Nc2ccc([N+](=O)[O-])cc2)ccc1N
InChI:   InChI=1/C13H12N4O3/c1-20-13-8-10(4-7-12(13)14)16-15-9-2-5-11(6-3-9)17(18)19/h2-8H,14H2,1H3/b16-15+

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Potential Energy
Epot(MMFF94)=94.2825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.264 g/mol  logS: -3.83917  SlogP: 3.601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00300386  Sterimol/B1: 2.13395  Sterimol/B2: 2.37421  Sterimol/B3: 2.37491
  Sterimol/B4: 7.1679  Sterimol/L: 16.3402 
 
 Surface and Volume Properties
  Accessible surface: 509.109  Positive charged surface: 290.285  Negative charged surface: 218.824  Volume: 246.25
  Hydrophobic surface: 363.21  Hydrophilic surface: 145.899
 
 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.