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MDPI-ZINC04265408

 MMsINC code: MMs02185241
Type: Neutral
Formula: C9H10N2
SMILES:   N(/N)=C/1\CCc2c\1cccc2
InChI:   InChI=1/C9H10N2/c10-11-9-6-5-7-3-1-2-4-8(7)9/h1-4H,5-6,10H2/b11-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.1738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.193 g/mol  logS: -1.93627  SlogP: 1.29557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466468  Sterimol/B1: 2.3738  Sterimol/B2: 2.41621  Sterimol/B3: 3.589
  Sterimol/B4: 4.77763  Sterimol/L: 9.64972 
 
 Surface and Volume Properties
  Accessible surface: 329.893  Positive charged surface: 209.894  Negative charged surface: 119.998  Volume: 151
  Hydrophobic surface: 245.096  Hydrophilic surface: 84.797
 
 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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Ions/Tautomers related molecules: no related molecules available.