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PUBCHEM-ZINC05866904

 MMsINC code: MMs03423924
Type: Neutral
Formula: C16H24N5O3+
SMILES:   O=C1N(CCCC)C(=O)NC(=O)C1/C(=N/CCC[n+]1cc[nH]c1)/C
InChI:   InChI=1/C16H23N5O3/c1-3-4-9-21-15(23)13(14(22)19-16(21)24)12(2)18-6-5-8-20-10-7-17-11-20/h7,10-11,13H,3-6,8-9H2,1-2H3,(H,19,22,24)/p+1/b18-12+/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=4.43062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.4 g/mol  logS: -2.12591  SlogP: 0.9143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0811918  Sterimol/B1: 2.12153  Sterimol/B2: 3.16018  Sterimol/B3: 5.22364
  Sterimol/B4: 7.18919  Sterimol/L: 18.2166 
 
 Surface and Volume Properties
  Accessible surface: 624.618  Positive charged surface: 491.939  Negative charged surface: 132.679  Volume: 323.5
  Hydrophobic surface: 361.416  Hydrophilic surface: 263.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs03423925
PUBCHEM-ZINC05866904