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CHEMDIV-ZINC00492386

 MMsINC code: MMs00854131
Type: Neutral
Formula: C10H12N2O
SMILES:   OC(C)c1nc2c(n1C)cccc2
InChI:   InChI=1/C10H12N2O/c1-7(13)10-11-8-5-3-4-6-9(8)12(10)2/h3-7,13H,1-2H3/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.2534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.219 g/mol  logS: -1.62864  SlogP: 2.0813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0739958  Sterimol/B1: 2.26434  Sterimol/B2: 3.66839  Sterimol/B3: 4.12887
  Sterimol/B4: 4.95933  Sterimol/L: 11.6297 
 
 Surface and Volume Properties
  Accessible surface: 377.71  Positive charged surface: 245.4  Negative charged surface: 132.31  Volume: 178
  Hydrophobic surface: 289.502  Hydrophilic surface: 88.208
 
 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.