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IFLAB-ZINC04032441

 MMsINC code: MMs02007851
Type: Tautomer
Formula: C13H13N5
SMILES:   [nH]1c2ncnc(N(Cc3ccccc3)C)c2nc1
InChI:   InChI=1/C13H13N5/c1-18(7-10-5-3-2-4-6-10)13-11-12(15-8-14-11)16-9-17-13/h2-6,8-9H,7H2,1H3,(H,14,15,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.1579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.282 g/mol  logS: -3.47851  SlogP: 2.2557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102074  Sterimol/B1: 2.60856  Sterimol/B2: 3.10141  Sterimol/B3: 4.79749
  Sterimol/B4: 5.97771  Sterimol/L: 14.2192 
 
 Surface and Volume Properties
  Accessible surface: 452.857  Positive charged surface: 340.442  Negative charged surface: 112.415  Volume: 232.375
  Hydrophobic surface: 344.663  Hydrophilic surface: 108.194
 
 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:


MMs02007850
IFLAB-ZINC04032441