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NCID-ZINC05487867

 MMsINC code: MMs02465794
Type: Tautomer
Formula: C13H14N6
SMILES:   N(=Nc1ccc(cc1)C(N)=N)c1ccc(N)cc1N
InChI:   InChI=1/C13H14N6/c14-9-3-6-12(11(15)7-9)19-18-10-4-1-8(2-5-10)13(16)17/h1-7H,14-15H2,(H3,16,17)/b19-18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.297 g/mol  logS: -3.17232  SlogP: 2.55047  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.00539e-06  Sterimol/B1: 2.09734  Sterimol/B2: 2.10249  Sterimol/B3: 4.18927
  Sterimol/B4: 4.49163  Sterimol/L: 16.5513 
 
 Surface and Volume Properties
  Accessible surface: 485.277  Positive charged surface: 297.511  Negative charged surface: 187.766  Volume: 246.25
  Hydrophobic surface: 261.32  Hydrophilic surface: 223.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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:


MMs02465793
NCID-ZINC05487867