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MDPI-ZINC03852646

 MMsINC code: MMs02184019
Type: Neutral
Formula: C6H8N6
SMILES:   n1n(c2N=CN(N)C(=N)c2c1)C
InChI:   InChI=1/C6H8N6/c1-11-6-4(2-10-11)5(7)12(8)3-9-6/h2-3,7H,8H2,1H3/b7-5-

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Potential Energy
Epot(MMFF94)=67.4552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.172 g/mol  logS: -0.90973  SlogP: -0.04623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276105  Sterimol/B1: 2.32018  Sterimol/B2: 2.59129  Sterimol/B3: 3.27011
  Sterimol/B4: 5.24119  Sterimol/L: 10.7629 
 
 Surface and Volume Properties
  Accessible surface: 339.294  Positive charged surface: 250.426  Negative charged surface: 88.8675  Volume: 148.25
  Hydrophobic surface: 167.779  Hydrophilic surface: 171.515
 
 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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Ions/Tautomers related molecules: no related molecules available.