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IFLAB-ZINC04059874

 MMsINC code: MMs02010276
Type: Tautomer
Formula: C13H13N5
SMILES:   [nH]1c2ncnc(Nc3cc(cc(c3)C)C)c2nc1
InChI:   InChI=1/C13H13N5/c1-8-3-9(2)5-10(4-8)18-13-11-12(15-6-14-11)16-7-17-13/h3-7H,1-2H3,(H2,14,15,16,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.49 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.282 g/mol  logS: -4.35136  SlogP: 2.71334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037173  Sterimol/B1: 2.0129  Sterimol/B2: 2.17529  Sterimol/B3: 3.66879
  Sterimol/B4: 6.98064  Sterimol/L: 13.7741 
 
 Surface and Volume Properties
  Accessible surface: 462.771  Positive charged surface: 338.431  Negative charged surface: 124.34  Volume: 232.125
  Hydrophobic surface: 338.038  Hydrophilic surface: 124.733
 
 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:


MMs02010275
IFLAB-ZINC04059874