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IBS-ZINC05190126

 MMsINC code: MMs01928542
Type: Ionized
Formula: C17H30N7O3+
SMILES:   O1CC[NH+](CC1)CCNc1nc(N2CC(CC(C2)C)C)c([N+](=O)[O-])c(n1)N
InChI:   InChI=1/C17H29N7O3/c1-12-9-13(2)11-23(10-12)16-14(24(25)26)15(18)20-17(21-16)19-3-4-22-5-7-27-8-6-22/h12-13H,3-11H2,1-2H3,(H3,18,19,20,21)/p+1/t12-,13-/m1/s1

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Potential Energy
Epot(MMFF94)=63.2757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.473 g/mol  logS: -3.06965  SlogP: -0.2237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528399  Sterimol/B1: 2.17871  Sterimol/B2: 2.82797  Sterimol/B3: 4.48613
  Sterimol/B4: 8.47865  Sterimol/L: 18.0445 
 
 Surface and Volume Properties
  Accessible surface: 649.33  Positive charged surface: 529.64  Negative charged surface: 119.69  Volume: 367.25
  Hydrophobic surface: 405.027  Hydrophilic surface: 244.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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MMs01928541
IBS-ZINC05190126