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ENAMINE-ZINC04219211

 MMsINC code: MMs01536353
Type: Tautomer
Formula: C8H17N3
SMILES:   NC(=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)/t6-,7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-11.0064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.245 g/mol  logS: -1.21366  SlogP: 1.14277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.333939  Sterimol/B1: 2.47369  Sterimol/B2: 3.04323  Sterimol/B3: 3.44934
  Sterimol/B4: 7.20302  Sterimol/L: 9.2955 
 
 Surface and Volume Properties
  Accessible surface: 348.386  Positive charged surface: 264.417  Negative charged surface: 83.9691  Volume: 169.75
  Hydrophobic surface: 221.144  Hydrophilic surface: 127.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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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MMs01536352
ENAMINE-ZINC04219211