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NCID-ZINC01678588

 MMsINC code: MMs02313318
Type: Neutral
Formula: C8H10N2
SMILES:   N1NCc2c(C1)cccc2
InChI:   InChI=1/C8H10N2/c1-2-4-8-6-10-9-5-7(8)3-1/h1-4,9-10H,5-6H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.3913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 134.182 g/mol  logS: -0.7635  SlogP: 1.3272  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.04219  Sterimol/B1: 2.51626  Sterimol/B2: 2.52833  Sterimol/B3: 3.25258
  Sterimol/B4: 4.63555  Sterimol/L: 9.41051 
 
 Surface and Volume Properties
  Accessible surface: 320.175  Positive charged surface: 220.026  Negative charged surface: 100.149  Volume: 139
  Hydrophobic surface: 238.574  Hydrophilic surface: 81.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02313319
NCID-ZINC01678588