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ALFAAESAR-ZINC04135512

 MMsINC code: MMs00024529
Type: Tautomer
Formula: C10H12N2
SMILES:   [nH]1c2c(nc1C(C)C)cccc2
InChI:   InChI=1/C10H12N2/c1-7(2)10-11-8-5-3-4-6-9(8)12-10/h3-7H,1-2H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.5826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.22 g/mol  logS: -2.20041  SlogP: 2.6863  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0825156  Sterimol/B1: 2.15284  Sterimol/B2: 3.14496  Sterimol/B3: 4.41358
  Sterimol/B4: 4.60137  Sterimol/L: 11.637 
 
 Surface and Volume Properties
  Accessible surface: 369.954  Positive charged surface: 231.829  Negative charged surface: 138.125  Volume: 169.125
  Hydrophobic surface: 292.641  Hydrophilic surface: 77.313
 
 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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Parent related molecule:


MMs00024528
ALFAAESAR-ZINC04135512