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ASINEX-ZINC04637219

 MMsINC code: MMs00356926
Type: Neutral
Formula: C13H15N3O
SMILES:   O(C)c1cc(ccc1)C1NCCc2[nH]cnc12
InChI:   InChI=1/C13H15N3O/c1-17-10-4-2-3-9(7-10)12-13-11(5-6-14-12)15-8-16-13/h2-4,7-8,12,14H,5-6H2,1H3,(H,15,16)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.1308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.283 g/mol  logS: -2.03759  SlogP: 1.74887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113017  Sterimol/B1: 2.93774  Sterimol/B2: 4.52313  Sterimol/B3: 4.6093
  Sterimol/B4: 4.81355  Sterimol/L: 13.6445 
 
 Surface and Volume Properties
  Accessible surface: 450.761  Positive charged surface: 357.356  Negative charged surface: 93.4056  Volume: 225.25
  Hydrophobic surface: 381.255  Hydrophilic surface: 69.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00356927
ASINEX-ZINC04637219