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NCID-ZINC01575287

 MMsINC code: MMs02234160
Type: Ionized
Formula: C11H22N5O3+
SMILES:   O=C([O-])C1N(CCC1)C(=O)C([NH3+])CCCNC(=[NH2+])N
InChI:   InChI=1/C11H21N5O3/c12-7(3-1-5-15-11(13)14)9(17)16-6-2-4-8(16)10(18)19/h7-8H,1-6,12H2,(H,18,19)(H4,13,14,15)/p+1/t7-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=-50.9304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.329 g/mol  logS: -0.83245  SlogP: -5.2186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645577  Sterimol/B1: 3.21683  Sterimol/B2: 3.72503  Sterimol/B3: 4.07598
  Sterimol/B4: 4.67579  Sterimol/L: 16.6171 
 
 Surface and Volume Properties
  Accessible surface: 517.019  Positive charged surface: 401.785  Negative charged surface: 115.234  Volume: 258.875
  Hydrophobic surface: 235.566  Hydrophilic surface: 281.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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:


MMs02234159
NCID-ZINC01575287