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NANOSIN-ZINC03895969

 MMsINC code: MMs02203173
Type: Neutral
Formula: C13H12N4O2
SMILES:   O=[N+]([O-])c1ccc(N=NN(C)c2ccccc2)cc1
InChI:   InChI=1/C13H12N4O2/c1-16(12-5-3-2-4-6-12)15-14-11-7-9-13(10-8-11)17(18)19/h2-10H,1H3/b15-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.265 g/mol  logS: -3.84078  SlogP: 3.7299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00350445  Sterimol/B1: 1.969  Sterimol/B2: 2.09733  Sterimol/B3: 2.5131
  Sterimol/B4: 7.05531  Sterimol/L: 16.2509 
 
 Surface and Volume Properties
  Accessible surface: 483.315  Positive charged surface: 236.508  Negative charged surface: 246.807  Volume: 239.75
  Hydrophobic surface: 400.298  Hydrophilic surface: 83.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.