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IBS-ZINC05025554

 MMsINC code: MMs01913770
Type: Ionized
Formula: C14H24N7O3+
SMILES:   O1CCCC1CNc1nc(nc(N)c1[N+](=O)[O-])N1CC[NH+](CC1)C
InChI:   InChI=1/C14H23N7O3/c1-19-4-6-20(7-5-19)14-17-12(15)11(21(22)23)13(18-14)16-9-10-3-2-8-24-10/h10H,2-9H2,1H3,(H3,15,16,17,18)/p+1/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=54.6011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.392 g/mol  logS: -2.46434  SlogP: -1.1074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0484335  Sterimol/B1: 2.55686  Sterimol/B2: 2.71713  Sterimol/B3: 4.01483
  Sterimol/B4: 8.97791  Sterimol/L: 16.2521 
 
 Surface and Volume Properties
  Accessible surface: 594.565  Positive charged surface: 484.763  Negative charged surface: 109.802  Volume: 311.5
  Hydrophobic surface: 358.097  Hydrophilic surface: 236.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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MMs01913769
IBS-ZINC05025554