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NCID-ZINC05487815

 MMsINC code: MMs02465776
Type: Neutral
Formula: C23H12Cl2N4O5
SMILES:   Clc1nc(nc(Cl)n1)Nc1cc(C(O)=O)c(cc1)C=1c2c(OC3=CC(=O)C=CC=13)
cc(O)cc2
InChI:   InChI=1/C23H12Cl2N4O5/c24-21-27-22(25)29-23(28-21)26-10-1-4-13(16(7-10)20(32)33)19-14-5-2-11(30)8-17(14)34-18-9-12(31)3-6-15(18)19/h1-9,30H,(H,32,33)(H,26,27,28,29)

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Potential Energy
Epot(MMFF94)=68.4759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.278 g/mol  logS: -9.29504  SlogP: 4.36019  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.124029  Sterimol/B1: 2.47086  Sterimol/B2: 6.40265  Sterimol/B3: 6.48702
  Sterimol/B4: 7.21897  Sterimol/L: 17.8156 
 
 Surface and Volume Properties
  Accessible surface: 693.009  Positive charged surface: 313.159  Negative charged surface: 377.09  Volume: 397.375
  Hydrophobic surface: 439.558  Hydrophilic surface: 253.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules


MMs02465777
NCID-ZINC05487815