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PUBCHEM-ZINC05828664

 MMsINC code: MMs03404084
Type: Neutral
Formula: C6H15N4-3
SMILES:   N(CC[NH-])(CC[NH-])CC[NH-]
InChI:   InChI=1/C6H15N4/c7-1-4-10(5-2-8)6-3-9/h7-9H,1-6H2/q-3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.3766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.214 g/mol  logS: 1.36432  SlogP: -0.8629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154674  Sterimol/B1: 2.56132  Sterimol/B2: 3.30318  Sterimol/B3: 3.3384
  Sterimol/B4: 7.03477  Sterimol/L: 10.6251 
 
 Surface and Volume Properties
  Accessible surface: 369.026  Positive charged surface: 254.226  Negative charged surface: 114.8  Volume: 156.625
  Hydrophobic surface: 190.109  Hydrophilic surface: 178.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 1  Acid groups: 3  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.