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PUBCHEM-ZINC05731594

 MMsINC code: MMs03363506
Type: Neutral
Formula: C10H12N2
SMILES:   N=1c2c(CCCC=1N)cccc2
InChI:   InChI=1/C10H12N2/c11-10-7-3-5-8-4-1-2-6-9(8)12-10/h1-2,4,6H,3,5,7H2,(H2,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.4199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.22 g/mol  logS: -2.05529  SlogP: 2.01157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487871  Sterimol/B1: 2.76239  Sterimol/B2: 2.9744  Sterimol/B3: 4.00209
  Sterimol/B4: 4.3124  Sterimol/L: 10.7985 
 
 Surface and Volume Properties
  Accessible surface: 357.475  Positive charged surface: 240.592  Negative charged surface: 116.883  Volume: 167.125
  Hydrophobic surface: 280.569  Hydrophilic surface: 76.906
 
 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.