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ACROSORGANICS-ZINC03861719

 MMsINC code: MMs00016077
Type: Neutral
Formula: C14H19FN4O5
SMILES:   Fc1cc(NC2CC(N(O)C2(C)C)(C)C)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C14H19FN4O5/c1-13(2)7-12(14(3,4)19(13)24)16-9-5-8(15)10(17(20)21)6-11(9)18(22)23/h5-6,12,16,24H,7H2,1-4H3/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=132.943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.327 g/mol  logS: -4.28656  SlogP: 3.0747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152677  Sterimol/B1: 2.37687  Sterimol/B2: 3.80745  Sterimol/B3: 4.31302
  Sterimol/B4: 7.28608  Sterimol/L: 14.5073 
 
 Surface and Volume Properties
  Accessible surface: 525.405  Positive charged surface: 252.767  Negative charged surface: 272.639  Volume: 288.5
  Hydrophobic surface: 281.246  Hydrophilic surface: 244.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.