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AURORAFEINCHEMIE-ZINC02552397

 MMsINC code: MMs00454633
Type: Tautomer
Formula: C9H12N2
SMILES:   N(=C(\NC)/c1ccccc1)/C
InChI:   InChI=1/C9H12N2/c1-10-9(11-2)8-6-4-3-5-7-8/h3-7H,1-2H3,(H,10,11)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.9782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.209 g/mol  logS: -1.62578  SlogP: 1.2824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022432  Sterimol/B1: 2.43151  Sterimol/B2: 2.54101  Sterimol/B3: 2.82094
  Sterimol/B4: 4.90162  Sterimol/L: 10.9514 
 
 Surface and Volume Properties
  Accessible surface: 346.037  Positive charged surface: 250.937  Negative charged surface: 95.0993  Volume: 162
  Hydrophobic surface: 314.642  Hydrophilic surface: 31.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs00454632
AURORAFEINCHEMIE-ZINC02552397