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APOLLO-ZINC00132388

 MMsINC code: MMs00043328
Type: Neutral
Formula: C11H12N2O
SMILES:   Oc1n(nc(c1)C)-c1ccc(cc1)C
InChI:   InChI=1/C11H12N2O/c1-8-3-5-10(6-4-8)13-11(14)7-9(2)12-13/h3-7,14H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.0695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.23 g/mol  logS: -2.27541  SlogP: 2.19474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264593  Sterimol/B1: 2.71104  Sterimol/B2: 2.77809  Sterimol/B3: 3.3823
  Sterimol/B4: 4.70864  Sterimol/L: 13.2968 
 
 Surface and Volume Properties
  Accessible surface: 412.384  Positive charged surface: 229.496  Negative charged surface: 182.888  Volume: 191.125
  Hydrophobic surface: 359.341  Hydrophilic surface: 53.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.