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NCID-ZINC01757851

 MMsINC code: MMs02365602
Type: Neutral
Formula: C6H11N3
SMILES:   N1N=NC2C1CCCC2
InChI:   InChI=1/C6H11N3/c1-2-4-6-5(3-1)7-9-8-6/h5-6H,1-4H2,(H,7,8)/t5-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=33.7942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 125.175 g/mol  logS: -0.43201  SlogP: 1.268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22231  Sterimol/B1: 2.73257  Sterimol/B2: 2.84378  Sterimol/B3: 3.07568
  Sterimol/B4: 4.92327  Sterimol/L: 8.87477 
 
 Surface and Volume Properties
  Accessible surface: 291.352  Positive charged surface: 198.949  Negative charged surface: 92.4032  Volume: 124.5
  Hydrophobic surface: 230.629  Hydrophilic surface: 60.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.