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PUBCHEM-ZINC01444875

 MMsINC code: MMs02806289
Type: Neutral
Formula: C10H14N2O2
SMILES:   O(CC)c1ccc(cc1OC)C(N)=N
InChI:   InChI=1/C10H14N2O2/c1-3-14-8-5-4-7(10(11)12)6-9(8)13-2/h4-6H,3H2,1-2H3,(H3,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.4492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.234 g/mol  logS: -2.26573  SlogP: 1.37797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0206447  Sterimol/B1: 2.37689  Sterimol/B2: 2.38193  Sterimol/B3: 3.91807
  Sterimol/B4: 6.12181  Sterimol/L: 12.7704 
 
 Surface and Volume Properties
  Accessible surface: 417.609  Positive charged surface: 300.303  Negative charged surface: 117.306  Volume: 194.25
  Hydrophobic surface: 265.045  Hydrophilic surface: 152.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02806290
PUBCHEM-ZINC01444875