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SYNCHEM-ZINC02563833

 MMsINC code: MMs03944292
Type: Neutral
Formula: C11H12N2O
SMILES:   OCc1ccc(-n2ccnc2C)cc1
InChI:   InChI=1/C11H12N2O/c1-9-12-6-7-13(9)11-4-2-10(8-14)3-5-11/h2-7,14H,8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.0585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.23 g/mol  logS: -1.47028  SlogP: 1.93942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693222  Sterimol/B1: 2.14452  Sterimol/B2: 2.57295  Sterimol/B3: 3.35263
  Sterimol/B4: 5.92955  Sterimol/L: 12.8074 
 
 Surface and Volume Properties
  Accessible surface: 403.274  Positive charged surface: 268.484  Negative charged surface: 134.79  Volume: 191.875
  Hydrophobic surface: 304.118  Hydrophilic surface: 99.156
 
 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


MMs03944293
SYNCHEM-ZINC02563833