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NANOSIN-ZINC01505348

 MMsINC code: MMs02194844
Type: Tautomer
Formula: C18H13N5
SMILES:   [nH]1c2c(nc1-c1cccnc1)cc(cc2)\C=N\c1cccnc1
InChI:   InChI=1/C18H13N5/c1-3-14(11-19-7-1)18-22-16-6-5-13(9-17(16)23-18)10-21-15-4-2-8-20-12-15/h1-12H,(H,22,23)/b21-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.8521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.337 g/mol  logS: -3.8987  SlogP: 3.7705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00941279  Sterimol/B1: 2.47335  Sterimol/B2: 2.49884  Sterimol/B3: 3.18979
  Sterimol/B4: 6.19051  Sterimol/L: 19.9117 
 
 Surface and Volume Properties
  Accessible surface: 557.749  Positive charged surface: 377.311  Negative charged surface: 180.437  Volume: 289.5
  Hydrophobic surface: 474.84  Hydrophilic surface: 82.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:


MMs02194843
NANOSIN-ZINC01505348