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MAYBRIDGE-ZINC05177674

 MMsINC code: MMs02175432
Type: Neutral
Formula: C10H15N3O
SMILES:   O1CCN(CC1)c1nccc(c1)CN
InChI:   InChI=1/C10H15N3O/c11-8-9-1-2-12-10(7-9)13-3-5-14-6-4-13/h1-2,7H,3-6,8,11H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.2965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.25 g/mol  logS: -0.32181  SlogP: 0.6433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603644  Sterimol/B1: 2.83895  Sterimol/B2: 2.98439  Sterimol/B3: 3.25794
  Sterimol/B4: 5.63352  Sterimol/L: 12.0284 
 
 Surface and Volume Properties
  Accessible surface: 408.274  Positive charged surface: 348.568  Negative charged surface: 59.7056  Volume: 193.625
  Hydrophobic surface: 300.045  Hydrophilic surface: 108.229
 
 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


MMs02175433
MAYBRIDGE-ZINC05177674