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NCID-ZINC04823356

 MMsINC code: MMs02409925
Type: Neutral
Formula: C14H14N4O3
SMILES:   O(C)c1cc(N=Nc2ccc([N+](=O)[O-])cc2C)ccc1N
InChI:   InChI=1/C14H14N4O3/c1-9-7-11(18(19)20)4-6-13(9)17-16-10-3-5-12(15)14(8-10)21-2/h3-8H,15H2,1-2H3/b17-16+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.3183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.291 g/mol  logS: -3.99964  SlogP: 3.90942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00573725  Sterimol/B1: 2.05531  Sterimol/B2: 2.38102  Sterimol/B3: 2.51203
  Sterimol/B4: 7.11679  Sterimol/L: 16.2737 
 
 Surface and Volume Properties
  Accessible surface: 524.601  Positive charged surface: 304.005  Negative charged surface: 220.596  Volume: 262
  Hydrophobic surface: 379.537  Hydrophilic surface: 145.064
 
 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.