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AURORAFEINCHEMIE-ZINC00243875

 MMsINC code: MMs00446319
Type: Neutral
Formula: C8H12N2O2
SMILES:   O(C)c1cc(N)c(OC)cc1N
InChI:   InChI=1/C8H12N2O2/c1-11-7-3-6(10)8(12-2)4-5(7)9/h3-4H,9-10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.196 g/mol  logS: -0.9274  SlogP: 0.8682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211443  Sterimol/B1: 2.37563  Sterimol/B2: 2.37571  Sterimol/B3: 4.51172
  Sterimol/B4: 4.86065  Sterimol/L: 12.1906 
 
 Surface and Volume Properties
  Accessible surface: 372.786  Positive charged surface: 316.157  Negative charged surface: 56.6297  Volume: 161.125
  Hydrophobic surface: 246.302  Hydrophilic surface: 126.484
 
 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: no related molecules available.