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ALFAAESAR-ZINC00389816

 MMsINC code: MMs00020862
Type: Neutral
Formula: C6H10N2
SMILES:   [nH]1ccnc1C(C)C
InChI:   InChI=1/C6H10N2/c1-5(2)6-7-3-4-8-6/h3-5H,1-2H3,(H,7,8)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.16572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 110.16 g/mol  logS: -0.38493  SlogP: 1.5331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176295  Sterimol/B1: 2.45444  Sterimol/B2: 2.48659  Sterimol/B3: 3.56174
  Sterimol/B4: 4.36298  Sterimol/L: 9.19534 
 
 Surface and Volume Properties
  Accessible surface: 298.382  Positive charged surface: 213.818  Negative charged surface: 84.5635  Volume: 121.875
  Hydrophobic surface: 198.193  Hydrophilic surface: 100.189
 
 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


MMs00020863
ALFAAESAR-ZINC00389816