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PUBCHEM-ZINC01865587

 MMsINC code: MMs02828623
Type: Neutral
Formula: C11H11IN4
SMILES:   Ic1c2nccc(N=NN(C)C)c2ccc1
InChI:   InChI=1/C11H11IN4/c1-16(2)15-14-10-6-7-13-11-8(10)4-3-5-9(11)12/h3-7H,1-2H3/b15-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.6587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.141 g/mol  logS: -2.80675  SlogP: 3.3997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0112443  Sterimol/B1: 2.38467  Sterimol/B2: 2.51407  Sterimol/B3: 3.03412
  Sterimol/B4: 6.83958  Sterimol/L: 14.9426 
 
 Surface and Volume Properties
  Accessible surface: 469.424  Positive charged surface: 286.258  Negative charged surface: 177.848  Volume: 234
  Hydrophobic surface: 456.28  Hydrophilic surface: 13.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.