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PUBCHEM-ZINC06174351

 MMsINC code: MMs03580447
Type: Ionized
Formula: C13H22N5O3+
SMILES:   OC=1N(C)C(=O)N(C)C(=O)C=1\C=N\CC[NH+]1CCNCC1
InChI:   InChI=1/C13H21N5O3/c1-16-11(19)10(12(20)17(2)13(16)21)9-15-5-8-18-6-3-14-4-7-18/h9,14,19H,3-8H2,1-2H3/p+1/b15-9+

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Potential Energy
Epot(MMFF94)=26.194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.351 g/mol  logS: -0.09055  SlogP: -2.1613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450385  Sterimol/B1: 2.10274  Sterimol/B2: 3.22316  Sterimol/B3: 3.59639
  Sterimol/B4: 7.24009  Sterimol/L: 16.648 
 
 Surface and Volume Properties
  Accessible surface: 549.488  Positive charged surface: 475.738  Negative charged surface: 73.7501  Volume: 284.375
  Hydrophobic surface: 381.226  Hydrophilic surface: 168.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs03580446
PUBCHEM-ZINC06174351