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ENAMINE-ZINC04864192

 MMsINC code: MMs01558825
Type: Tautomer
Formula: C14H13N5
SMILES:   [nH]1c2c(nc1N\N=C(\C)/c1ccncc1)cccc2
InChI:   InChI=1/C14H13N5/c1-10(11-6-8-15-9-7-11)18-19-14-16-12-4-2-3-5-13(12)17-14/h2-9H,1H3,(H2,16,17,19)/b18-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.8685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.293 g/mol  logS: -3.07637  SlogP: 2.794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00309741  Sterimol/B1: 1.99559  Sterimol/B2: 2.1034  Sterimol/B3: 2.51205
  Sterimol/B4: 7.21594  Sterimol/L: 16.5697 
 
 Surface and Volume Properties
  Accessible surface: 491.68  Positive charged surface: 321.225  Negative charged surface: 170.454  Volume: 242.625
  Hydrophobic surface: 391.022  Hydrophilic surface: 100.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs01558824
ENAMINE-ZINC04864192