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MDPI-ZINC03843398

 MMsINC code: MMs02176827
Type: Neutral
Formula: C8H12N4+2
SMILES:   [NH2+]=C(N)c1cc(ccc1)C(=[NH2+])N
InChI:   InChI=1/C8H10N4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H3,9,10)(H3,11,12)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.7508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.212 g/mol  logS: -2.24186  SlogP: -3.3846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0895588  Sterimol/B1: 2.097  Sterimol/B2: 2.52913  Sterimol/B3: 3.42884
  Sterimol/B4: 5.68611  Sterimol/L: 11.247 
 
 Surface and Volume Properties
  Accessible surface: 372.792  Positive charged surface: 279.26  Negative charged surface: 93.5324  Volume: 166
  Hydrophobic surface: 125.701  Hydrophilic surface: 247.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  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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Ions/Tautomers related molecules


MMs02176828
MDPI-ZINC03843398