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PUBCHEM-ZINC05975481

 MMsINC code: MMs03470978
Type: Ionized
Formula: C9H20N4O2+2
SMILES:   O=C(C([NH3+])CCCNC(=[NH2+])N)CCC=O
InChI:   InChI=1/C9H18N4O2/c10-7(8(15)4-2-6-14)3-1-5-13-9(11)12/h6-7H,1-5,10H2,(H4,11,12,13)/p+2/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=-45.9801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.285 g/mol  logS: -0.08494  SlogP: -3.4113  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0664313  Sterimol/B1: 3.11431  Sterimol/B2: 3.48182  Sterimol/B3: 3.93955
  Sterimol/B4: 5.04589  Sterimol/L: 14.8991 
 
 Surface and Volume Properties
  Accessible surface: 479.932  Positive charged surface: 387.455  Negative charged surface: 92.4773  Volume: 220.875
  Hydrophobic surface: 178.627  Hydrophilic surface: 301.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 4
  Chiral centers: 1
 
 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:


MMs03470977
PUBCHEM-ZINC05975481