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ENAMINE-ZINC01447049

 MMsINC code: MMs01240047
Type: Neutral
Formula: C8H11N4+
SMILES:   [nH+]1c2c(n(C)c1NN)cccc2
InChI:   InChI=1/C8H10N4/c1-12-7-5-3-2-4-6(7)10-8(12)11-9/h2-5H,9H2,1H3,(H,10,11)/p+1

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Potential Energy
Epot(MMFF94)=35.0817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.204 g/mol  logS: -1.97675  SlogP: 0.6372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0178218  Sterimol/B1: 2.16236  Sterimol/B2: 2.16487  Sterimol/B3: 2.50605
  Sterimol/B4: 6.55953  Sterimol/L: 11.2452 
 
 Surface and Volume Properties
  Accessible surface: 358.775  Positive charged surface: 264.198  Negative charged surface: 94.5762  Volume: 162.75
  Hydrophobic surface: 201.765  Hydrophilic surface: 157.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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


MMs01240048
ENAMINE-ZINC01447049