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MDPI-ZINC03848417

 MMsINC code: MMs02181789
Type: Neutral
Formula: C12H12N4
SMILES:   n12nc(cc1NN=C2CC)-c1ccccc1
InChI:   InChI=1/C12H12N4/c1-2-11-13-14-12-8-10(15-16(11)12)9-6-4-3-5-7-9/h3-8,14H,2H2,1H3

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Potential Energy
Epot(MMFF94)=94.4858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.256 g/mol  logS: -2.98823  SlogP: 2.5472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.008844  Sterimol/B1: 2.3777  Sterimol/B2: 2.38462  Sterimol/B3: 3.38477
  Sterimol/B4: 5.38396  Sterimol/L: 14.5515 
 
 Surface and Volume Properties
  Accessible surface: 441.09  Positive charged surface: 254.705  Negative charged surface: 186.385  Volume: 209.875
  Hydrophobic surface: 335.351  Hydrophilic surface: 105.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules: no related molecules available.