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PUBCHEM-ZINC05113487

 MMsINC code: MMs03201739
Type: Ionized
Formula: C6H16N5O2+
SMILES:   O=C(NCC[NH2+]CCNC(=O)N)N
InChI:   InChI=1/C6H15N5O2/c7-5(12)10-3-1-9-2-4-11-6(8)13/h9H,1-4H2,(H3,7,10,12)(H3,8,11,13)/p+1

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Potential Energy
Epot(MMFF94)=-51.3939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.227 g/mol  logS: 0.42735  SlogP: -3.1136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580184  Sterimol/B1: 2.78997  Sterimol/B2: 3.12792  Sterimol/B3: 3.21587
  Sterimol/B4: 3.55752  Sterimol/L: 15.057 
 
 Surface and Volume Properties
  Accessible surface: 426.933  Positive charged surface: 347.45  Negative charged surface: 79.483  Volume: 184.25
  Hydrophobic surface: 128.951  Hydrophilic surface: 297.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs03201738
PUBCHEM-ZINC05113487