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ASINEX-ZINC00118530

 MMsINC code: MMs00077821
Type: Tautomer
Formula: C17H15N3
SMILES:   [nH]1c2c(cccc2)c(Cc2[nH]c3c(n2)cccc3)c1C
InChI:   InChI=1/C17H15N3/c1-11-13(12-6-2-3-7-14(12)18-11)10-17-19-15-8-4-5-9-16(15)20-17/h2-9,18H,10H2,1H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.2057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.328 g/mol  logS: -4.04262  SlogP: 3.94339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14981  Sterimol/B1: 2.06898  Sterimol/B2: 3.59001  Sterimol/B3: 4.04586
  Sterimol/B4: 8.27125  Sterimol/L: 13.6578 
 
 Surface and Volume Properties
  Accessible surface: 502.355  Positive charged surface: 300.451  Negative charged surface: 197.184  Volume: 261.625
  Hydrophobic surface: 434.651  Hydrophilic surface: 67.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs00077820
ASINEX-ZINC00118530