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ASINEX-ZINC00113998

 MMsINC code: MMs00076964
Type: Tautomer
Formula: C15H9N3O
SMILES:   O\N=C\1/c2c(-c3nc4c(nc/13)cccc4)cccc2
InChI:   InChI=1/C15H9N3O/c19-18-14-10-6-2-1-5-9(10)13-15(14)17-12-8-4-3-7-11(12)16-13/h1-8,19H/b18-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.257 g/mol  logS: -3.47471  SlogP: 2.8368  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.47173e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.0994  Sterimol/B3: 2.4337
  Sterimol/B4: 7.50194  Sterimol/L: 14.057 
 
 Surface and Volume Properties
  Accessible surface: 453.713  Positive charged surface: 246.556  Negative charged surface: 201.342  Volume: 229.125
  Hydrophobic surface: 315.665  Hydrophilic surface: 138.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs00076963
ASINEX-ZINC00113998