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PUBCHEM-ZINC01734807

 MMsINC code: MMs02819539
Type: Neutral
Formula: C6H10N2O
SMILES:   OCc1n(C)c(nc1)C
InChI:   InChI=1/C6H10N2O/c1-5-7-3-6(4-9)8(5)2/h3,9H,4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.96962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.159 g/mol  logS: 0.20066  SlogP: 0.84642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532896  Sterimol/B1: 2.37259  Sterimol/B2: 2.51246  Sterimol/B3: 3.43959
  Sterimol/B4: 4.19693  Sterimol/L: 10.2015 
 
 Surface and Volume Properties
  Accessible surface: 315.189  Positive charged surface: 251.931  Negative charged surface: 63.2586  Volume: 130.875
  Hydrophobic surface: 233.243  Hydrophilic surface: 81.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.