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NCID-ZINC05809670

 MMsINC code: MMs02499454
Type: Neutral
Formula: C25H15Cl2N5O6
SMILES:   Clc1cc(ccc1Cl)C(=O)C(\C(=N\N)\C(=O)Nc1ccc([N+](=O)[O-])cc1C#
N)C1OC(=O)c2c1cccc2
InChI:   InChI=1/C25H15Cl2N5O6/c26-17-7-5-12(10-18(17)27)22(33)20(23-15-3-1-2-4-16(15)25(35)38-23)21(31-29)24(34)30-19-8-6-14(32(36)37)9-13(19)11-28/h1-10,20,23H,29H2,(H,30,34)/b31-21+/t20-,23+/m1/s1

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Potential Energy
Epot(MMFF94)=185.243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 552.33 g/mol  logS: -8.86295  SlogP: 4.53278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.222711  Sterimol/B1: 3.28698  Sterimol/B2: 4.93944  Sterimol/B3: 5.83805
  Sterimol/B4: 10.1255  Sterimol/L: 17.6063 
 
 Surface and Volume Properties
  Accessible surface: 761.425  Positive charged surface: 300.975  Negative charged surface: 460.449  Volume: 445.625
  Hydrophobic surface: 476.369  Hydrophilic surface: 285.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.