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ASINEX-ZINC05908215

 MMsINC code: MMs00441509
Type: Neutral
Formula: C6H12N2O
SMILES:   O=C1NCCNC1CC
InChI:   InChI=1/C6H12N2O/c1-2-5-6(9)8-4-3-7-5/h5,7H,2-4H2,1H3,(H,8,9)/t5-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.0149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.175 g/mol  logS: -0.20787  SlogP: -0.5156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13082  Sterimol/B1: 2.84105  Sterimol/B2: 2.96411  Sterimol/B3: 3.21814
  Sterimol/B4: 4.73745  Sterimol/L: 10.0692 
 
 Surface and Volume Properties
  Accessible surface: 310.564  Positive charged surface: 246.884  Negative charged surface: 63.6799  Volume: 130.5
  Hydrophobic surface: 201.783  Hydrophilic surface: 108.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.