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ENAMINE-ZINC00107953

 MMsINC code: MMs01224257
Type: Neutral
Formula: C8H13N3
SMILES:   n1cnc(N)cc1C(C)(C)C
InChI:   InChI=1/C8H13N3/c1-8(2,3)6-4-7(9)11-5-10-6/h4-5H,1-3H3,(H2,9,10,11)

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Potential Energy
Epot(MMFF94)=15.8119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.213 g/mol  logS: -1.23858  SlogP: 1.3563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174153  Sterimol/B1: 2.2119  Sterimol/B2: 2.93539  Sterimol/B3: 4.89193
  Sterimol/B4: 5.22462  Sterimol/L: 10.4946 
 
 Surface and Volume Properties
  Accessible surface: 351.863  Positive charged surface: 262.096  Negative charged surface: 89.7674  Volume: 161.125
  Hydrophobic surface: 168.239  Hydrophilic surface: 183.624
 
 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.