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PUBCHEM-ZINC06468923

 MMsINC code: MMs03750519
Type: Ionized
Formula: C7H20N4O+2
SMILES:   OC(C([NH3+])CCCNC(=[NH2+])N)C
InChI:   InChI=1/C7H18N4O/c1-5(12)6(8)3-2-4-11-7(9)10/h5-6,12H,2-4,8H2,1H3,(H4,9,10,11)/p+2/t5-,6+/m1/s1

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Potential Energy
Epot(MMFF94)=-37.7202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.264 g/mol  logS: -0.08187  SlogP: -3.5787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0695893  Sterimol/B1: 2.55648  Sterimol/B2: 3.22938  Sterimol/B3: 3.31576
  Sterimol/B4: 3.86949  Sterimol/L: 14.0832 
 
 Surface and Volume Properties
  Accessible surface: 419.547  Positive charged surface: 360.203  Negative charged surface: 59.3445  Volume: 189.875
  Hydrophobic surface: 159.154  Hydrophilic surface: 260.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 4
  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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Parent related molecule:


MMs03750518
PUBCHEM-ZINC06468923