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ENAMINE-ZINC03888102

 MMsINC code: MMs01529173
Type: Neutral
Formula: C7H13N3
SMILES:   n1n(C(CC)C)c(N)cc1
InChI:   InChI=1/C7H13N3/c1-3-6(2)10-7(8)4-5-9-10/h4-6H,3,8H2,1-2H3/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.0979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.202 g/mol  logS: -0.60326  SlogP: 1.5318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203811  Sterimol/B1: 2.60852  Sterimol/B2: 3.60112  Sterimol/B3: 4.162
  Sterimol/B4: 4.5773  Sterimol/L: 10.453 
 
 Surface and Volume Properties
  Accessible surface: 344.025  Positive charged surface: 247.337  Negative charged surface: 96.6882  Volume: 150.25
  Hydrophobic surface: 235.897  Hydrophilic surface: 108.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.