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IBS-ZINC04730306

 MMsINC code: MMs01890307
Type: Tautomer
Formula: C11H13N5
SMILES:   [nH]1cc(nc1)-c1ccc(N=NN(C)C)cc1
InChI:   InChI=1/C11H13N5/c1-16(2)15-14-10-5-3-9(4-6-10)11-7-12-8-13-11/h3-8H,1-2H3,(H,12,13)/b15-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.9615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.26 g/mol  logS: -2.22609  SlogP: 2.637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0068239  Sterimol/B1: 2.37527  Sterimol/B2: 2.51506  Sterimol/B3: 2.99446
  Sterimol/B4: 4.82679  Sterimol/L: 15.5487 
 
 Surface and Volume Properties
  Accessible surface: 464.313  Positive charged surface: 343.914  Negative charged surface: 120.399  Volume: 215.375
  Hydrophobic surface: 398.452  Hydrophilic surface: 65.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01890306
IBS-ZINC04730306