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ENAMINE-ZINC04219211

 MMsINC code: MMs01536352
Type: Neutral
Formula: C8H18N3+
SMILES:   [NH2+]=C(N)N1C(CCCC1C)C
InChI:   InChI=1/C8H17N3/c1-6-4-3-5-7(2)11(6)8(9)10/h6-7H,3-5H2,1-2H3,(H3,9,10)/p+1/t6-,7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-38.6023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.253 g/mol  logS: -1.18927  SlogP: -0.6769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.261346  Sterimol/B1: 2.27138  Sterimol/B2: 2.64772  Sterimol/B3: 3.85387
  Sterimol/B4: 6.29368  Sterimol/L: 8.83976 
 
 Surface and Volume Properties
  Accessible surface: 356.251  Positive charged surface: 292.366  Negative charged surface: 63.8855  Volume: 175.25
  Hydrophobic surface: 226.749  Hydrophilic surface: 129.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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


MMs01536353
ENAMINE-ZINC04219211