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IFLAB-ZINC04063173

 MMsINC code: MMs02011547
Type: Tautomer
Formula: C14H15N7
SMILES:   [nH]1c2ncnc(N\N=C\c3ccc(N(C)C)cc3)c2nc1
InChI:   InChI=1/C14H15N7/c1-21(2)11-5-3-10(4-6-11)7-19-20-14-12-13(16-8-15-12)17-9-18-14/h3-9H,1-2H3,(H2,15,16,17,18,20)/b19-7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.3252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.323 g/mol  logS: -3.33264  SlogP: 1.8649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0039597  Sterimol/B1: 2.37528  Sterimol/B2: 2.51477  Sterimol/B3: 3.67524
  Sterimol/B4: 5.58389  Sterimol/L: 17.9372 
 
 Surface and Volume Properties
  Accessible surface: 538.846  Positive charged surface: 426.378  Negative charged surface: 112.468  Volume: 272.5
  Hydrophobic surface: 376.281  Hydrophilic surface: 162.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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:


MMs02011545
IFLAB-ZINC04063173