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MAYBRIDGE-ZINC04271661

 MMsINC code: MMs02162616
Type: Neutral
Formula: C10H11N3O
SMILES:   OCc1ccc(cc1)Cn1ncnc1
InChI:   InChI=1/C10H11N3O/c14-6-10-3-1-9(2-4-10)5-13-8-11-7-12-13/h1-4,7-8,14H,5-6H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.3103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.218 g/mol  logS: -1.41631  SlogP: 1.3515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113877  Sterimol/B1: 2.56465  Sterimol/B2: 2.92622  Sterimol/B3: 4.28719
  Sterimol/B4: 4.48515  Sterimol/L: 12.9286 
 
 Surface and Volume Properties
  Accessible surface: 401.046  Positive charged surface: 288.359  Negative charged surface: 112.686  Volume: 186.375
  Hydrophobic surface: 259.912  Hydrophilic surface: 141.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.