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ASINEX-ZINC04298999

 MMsINC code: MMs00323442
Type: Neutral
Formula: C8H15N3
SMILES:   n1n(CCCC)c(N)cc1C
InChI:   InChI=1/C8H15N3/c1-3-4-5-11-8(9)6-7(2)10-11/h6H,3-5,9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.5975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.229 g/mol  logS: -1.10466  SlogP: 1.84022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0816902  Sterimol/B1: 2.28697  Sterimol/B2: 3.29673  Sterimol/B3: 4.06225
  Sterimol/B4: 5.12049  Sterimol/L: 12.5803 
 
 Surface and Volume Properties
  Accessible surface: 386.091  Positive charged surface: 277.14  Negative charged surface: 108.951  Volume: 169.5
  Hydrophobic surface: 296.039  Hydrophilic surface: 90.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.