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PUBCHEM-ZINC05733005

 MMsINC code: MMs03364065
Type: Neutral
Formula: C6H10N2O
SMILES:   O=C(N)C(C(C)C)C#N
InChI:   InChI=1/C6H10N2O/c1-4(2)5(3-7)6(8)9/h4-5H,1-2H3,(H2,8,9)/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.6801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.159 g/mol  logS: -1.3606  SlogP: 0.267484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141579  Sterimol/B1: 2.70398  Sterimol/B2: 3.03217  Sterimol/B3: 3.99756
  Sterimol/B4: 4.45769  Sterimol/L: 9.316 
 
 Surface and Volume Properties
  Accessible surface: 304.446  Positive charged surface: 186.445  Negative charged surface: 118.001  Volume: 129.875
  Hydrophobic surface: 113.361  Hydrophilic surface: 191.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.