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IFLAB-ZINC02719590

 MMsINC code: MMs02001358
Type: Tautomer
Formula: C13H13N5
SMILES:   [nH]1c2ncnc(Nc3ccc(cc3)CC)c2nc1
InChI:   InChI=1/C13H13N5/c1-2-9-3-5-10(6-4-9)18-13-11-12(15-7-14-11)16-8-17-13/h3-8H,2H2,1H3,(H2,14,15,16,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.2025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.282 g/mol  logS: -4.39266  SlogP: 2.65887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032982  Sterimol/B1: 2.34176  Sterimol/B2: 3.69914  Sterimol/B3: 4.01339
  Sterimol/B4: 4.61785  Sterimol/L: 15.4137 
 
 Surface and Volume Properties
  Accessible surface: 461.475  Positive charged surface: 337.798  Negative charged surface: 123.677  Volume: 231.75
  Hydrophobic surface: 313.739  Hydrophilic surface: 147.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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:


MMs02001357
IFLAB-ZINC02719590