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PUBCHEM-ZINC02040814

 MMsINC code: MMs02862873
Type: Neutral
Formula: C7H17N3
SMILES:   N(CCC)(CCC)C(N)=N
InChI:   InChI=1/C7H17N3/c1-3-5-10(6-4-2)7(8)9/h3-6H2,1-2H3,(H3,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-31.1922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.234 g/mol  logS: -0.86305  SlogP: 1.00187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112753  Sterimol/B1: 2.7607  Sterimol/B2: 2.82868  Sterimol/B3: 2.88614
  Sterimol/B4: 5.90414  Sterimol/L: 11.12 
 
 Surface and Volume Properties
  Accessible surface: 368.983  Positive charged surface: 286.341  Negative charged surface: 82.6414  Volume: 165.625
  Hydrophobic surface: 216.537  Hydrophilic surface: 152.446
 
 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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Ions/Tautomers related molecules: no related molecules available.