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ASINEX-ZINC03617595

 MMsINC code: MMs00289162
Type: Neutral
Formula: C6H12N2O
SMILES:   O=C1NCCNC1(C)C
InChI:   InChI=1/C6H12N2O/c1-6(2)5(9)7-3-4-8-6/h8H,3-4H2,1-2H3,(H,7,9)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.2335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.175 g/mol  logS: -0.33331  SlogP: -0.5156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.323186  Sterimol/B1: 2.08279  Sterimol/B2: 2.61423  Sterimol/B3: 4.45025
  Sterimol/B4: 4.68982  Sterimol/L: 8.63753 
 
 Surface and Volume Properties
  Accessible surface: 303.126  Positive charged surface: 231.01  Negative charged surface: 72.1152  Volume: 130.875
  Hydrophobic surface: 181.849  Hydrophilic surface: 121.277
 
 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


MMs00289163
ASINEX-ZINC03617595