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NANOSIN-ZINC04428118

 MMsINC code: MMs02207440
Type: Neutral
Formula: C31H25ClN4O2
SMILES:   Clc1cc2c(nc(nc2-c2ccccc2)N2N=C(CC2c2ccc(OC)cc2)c2ccc(OC)cc2)
cc1
InChI:   InChI=1/C31H25ClN4O2/c1-37-24-13-8-20(9-14-24)28-19-29(21-10-15-25(38-2)16-11-21)36(35-28)31-33-27-17-12-23(32)18-26(27)30(34-31)22-6-4-3-5-7-22/h3-18,29H,19H2,1-2H3/t29-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 521.02 g/mol  logS: -9.76146  SlogP: 7.4186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121401  Sterimol/B1: 1.969  Sterimol/B2: 2.40722  Sterimol/B3: 7.03359
  Sterimol/B4: 13.5019  Sterimol/L: 20.6146 
 
 Surface and Volume Properties
  Accessible surface: 832.063  Positive charged surface: 501.9  Negative charged surface: 322.095  Volume: 493.5
  Hydrophobic surface: 774.56  Hydrophilic surface: 57.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.