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IBS-ZINC04306231

 MMsINC code: MMs01883720
Type: Neutral
Formula: C10H18N6O3
SMILES:   OCCNc1nc(nc(N)c1[N+](=O)[O-])NC(CC)C
InChI:   InChI=1/C10H18N6O3/c1-3-6(2)13-10-14-8(11)7(16(18)19)9(15-10)12-4-5-17/h6,17H,3-5H2,1-2H3,(H4,11,12,13,14,15)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=14.7895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.293 g/mol  logS: -2.26968  SlogP: 0.5816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0955096  Sterimol/B1: 2.12724  Sterimol/B2: 3.03234  Sterimol/B3: 5.45663
  Sterimol/B4: 7.13909  Sterimol/L: 14.086 
 
 Surface and Volume Properties
  Accessible surface: 521.797  Positive charged surface: 363.502  Negative charged surface: 158.295  Volume: 245.875
  Hydrophobic surface: 235.894  Hydrophilic surface: 285.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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: no related molecules available.