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IBS-ZINC04772178

 MMsINC code: MMs01892426
Type: Neutral
Formula: C15H27N6O3P
SMILES:   P(=O)(N(CC)CC)(N(CC)CC)\C(=N/Nc1ccc([N+](=O)[O-])cc1)\N
InChI:   InChI=1/C15H27N6O3P/c1-5-19(6-2)25(24,20(7-3)8-4)15(16)18-17-13-9-11-14(12-10-13)21(22)23/h9-12,17H,5-8H2,1-4H3,(H2,16,18)

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Potential Energy
Epot(MMFF94)=112.154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.394 g/mol  logS: -2.69751  SlogP: 2.0429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141031  Sterimol/B1: 2.49582  Sterimol/B2: 5.41565  Sterimol/B3: 5.75659
  Sterimol/B4: 6.05483  Sterimol/L: 17.4868 
 
 Surface and Volume Properties
  Accessible surface: 616.409  Positive charged surface: 373.937  Negative charged surface: 242.472  Volume: 347.125
  Hydrophobic surface: 403.466  Hydrophilic surface: 212.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.