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IBS-ZINC05176075

 MMsINC code: MMs01927384
Type: Neutral
Formula: C14H25N7O3
SMILES:   O1CCCC1CNc1nc(nc(N)c1[N+](=O)[O-])NCCCN(C)C
InChI:   InChI=1/C14H25N7O3/c1-20(2)7-4-6-16-14-18-12(15)11(21(22)23)13(19-14)17-9-10-5-3-8-24-10/h10H,3-9H2,1-2H3,(H4,15,16,17,18,19)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=34.3029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.4 g/mol  logS: -2.41071  SlogP: 0.9215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265286  Sterimol/B1: 2.64872  Sterimol/B2: 3.8822  Sterimol/B3: 3.88433
  Sterimol/B4: 7.31706  Sterimol/L: 18.6785 
 
 Surface and Volume Properties
  Accessible surface: 640.689  Positive charged surface: 511.111  Negative charged surface: 129.578  Volume: 319.5
  Hydrophobic surface: 420.636  Hydrophilic surface: 220.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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


MMs01927385
IBS-ZINC05176075