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KEYORGANICS-ZINC01395787

 MMsINC code: MMs02102947
Type: Neutral
Formula: C11H12N2O
SMILES:   OC(C)c1ccc(-n2ccnc2)cc1
InChI:   InChI=1/C11H12N2O/c1-9(14)10-2-4-11(5-3-10)13-7-6-12-8-13/h2-9,14H,1H3/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.7179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.23 g/mol  logS: -1.8052  SlogP: 2.0211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460923  Sterimol/B1: 2.15118  Sterimol/B2: 3.46943  Sterimol/B3: 3.81461
  Sterimol/B4: 4.0419  Sterimol/L: 13.2787 
 
 Surface and Volume Properties
  Accessible surface: 395.533  Positive charged surface: 252.952  Negative charged surface: 142.581  Volume: 191.375
  Hydrophobic surface: 289.508  Hydrophilic surface: 106.025
 
 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.