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ACROSORGANICS-ZINC03650628

 MMsINC code: MMs00015065
Type: Tautomer
Formula: C7H8N2
SMILES:   NC(=N)c1ccccc1
InChI:   InChI=1/C7H8N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H3,8,9)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.2598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 120.155 g/mol  logS: -1.83776  SlogP: 0.97067  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.05422e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09862  Sterimol/B3: 3.58235
  Sterimol/B4: 3.94128  Sterimol/L: 9.87446 
 
 Surface and Volume Properties
  Accessible surface: 295.43  Positive charged surface: 163.932  Negative charged surface: 131.498  Volume: 125.5
  Hydrophobic surface: 183.677  Hydrophilic surface: 111.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00015064
ACROSORGANICS-ZINC03650628