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MAYBRIDGE-ZINC00159755

 MMsINC code: MMs02143872
Type: Tautomer
Formula: C6H13N3
SMILES:   NC(=N)N1CCCCC1
InChI:   InChI=1/C6H13N3/c7-6(8)9-4-2-1-3-5-9/h1-5H2,(H3,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-21.3015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.191 g/mol  logS: -0.55924  SlogP: 0.36577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153101  Sterimol/B1: 2.88048  Sterimol/B2: 3.07128  Sterimol/B3: 3.56665
  Sterimol/B4: 3.96552  Sterimol/L: 9.58737 
 
 Surface and Volume Properties
  Accessible surface: 310.518  Positive charged surface: 244.715  Negative charged surface: 65.8027  Volume: 134.125
  Hydrophobic surface: 182.134  Hydrophilic surface: 128.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs02143871
MAYBRIDGE-ZINC00159755