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PUBCHEM-ZINC05827996

 MMsINC code: MMs03403578
Type: Ionized
Formula: C9H17N4O2+
SMILES:   O=C([O-])C([NH2+]CC#C)CCCNC(=[NH2+])N
InChI:   InChI=1/C9H16N4O2/c1-2-5-12-7(8(14)15)4-3-6-13-9(10)11/h1,7,12H,3-6H2,(H,14,15)(H4,10,11,13)/p+1/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=-62.5998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.261 g/mol  logS: -1.20772  SlogP: -5.25489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0544795  Sterimol/B1: 2.077  Sterimol/B2: 2.23512  Sterimol/B3: 3.77263
  Sterimol/B4: 8.26861  Sterimol/L: 13.6037 
 
 Surface and Volume Properties
  Accessible surface: 469.728  Positive charged surface: 309.244  Negative charged surface: 160.484  Volume: 215.125
  Hydrophobic surface: 202.273  Hydrophilic surface: 267.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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:


MMs03403577
PUBCHEM-ZINC05827996