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PUBCHEM-ZINC01442761

 MMsINC code: MMs02806093
Type: Neutral
Formula: C10H14N2O
SMILES:   O(C)c1cc(C)c(cc1C)C(N)=N
InChI:   InChI=1/C10H14N2O/c1-6-5-9(13-3)7(2)4-8(6)10(11)12/h4-5H,1-3H3,(H3,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.8794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.235 g/mol  logS: -2.52253  SlogP: 1.59611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762704  Sterimol/B1: 2.28269  Sterimol/B2: 2.61786  Sterimol/B3: 3.10495
  Sterimol/B4: 6.89447  Sterimol/L: 11.677 
 
 Surface and Volume Properties
  Accessible surface: 393.67  Positive charged surface: 283.876  Negative charged surface: 109.794  Volume: 185.25
  Hydrophobic surface: 282.913  Hydrophilic surface: 110.757
 
 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


MMs02806094
PUBCHEM-ZINC01442761