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ASINEX-ZINC03037067

 MMsINC code: MMs00283973
Type: Neutral
Formula: C11H16Cl3N5O4
SMILES:   ClC(Cl)(Cl)C(N(C)C)NC(OCCn1c(ncc1[N+](=O)[O-])C)=O
InChI:   InChI=1/C11H16Cl3N5O4/c1-7-15-6-8(19(21)22)18(7)4-5-23-10(20)16-9(17(2)3)11(12,13)14/h6,9H,4-5H2,1-3H3,(H,16,20)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=64.0651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.639 g/mol  logS: -3.41266  SlogP: 2.77012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500061  Sterimol/B1: 2.79316  Sterimol/B2: 2.96633  Sterimol/B3: 4.47553
  Sterimol/B4: 7.7727  Sterimol/L: 15.4614 
 
 Surface and Volume Properties
  Accessible surface: 580.622  Positive charged surface: 289.709  Negative charged surface: 290.913  Volume: 308.125
  Hydrophobic surface: 300.526  Hydrophilic surface: 280.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.