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PUBCHEM-ZINC05114520

 MMsINC code: MMs03202656
Type: Ionized
Formula: C10H17N4O3+
SMILES:   OC(Cn1ccnc1[N+](=O)[O-])C[NH+]1CC1(C)C
InChI:   InChI=1/C10H16N4O3/c1-10(2)7-13(10)6-8(15)5-12-4-3-11-9(12)14(16)17/h3-4,8,15H,5-7H2,1-2H3/p+1/t8-,13+/m0/s1

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Potential Energy
Epot(MMFF94)=69.0858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.271 g/mol  logS: -1.7493  SlogP: -0.9043  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0939776  Sterimol/B1: 2.18252  Sterimol/B2: 4.02235  Sterimol/B3: 4.44896
  Sterimol/B4: 4.80062  Sterimol/L: 13.8129 
 
 Surface and Volume Properties
  Accessible surface: 460.291  Positive charged surface: 312.025  Negative charged surface: 148.267  Volume: 227.625
  Hydrophobic surface: 312.002  Hydrophilic surface: 148.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs03202655
PUBCHEM-ZINC05114520