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IBS-ZINC01790651

 MMsINC code: MMs01775083
Type: Neutral
Formula: C20H18N10O4
SMILES:   o1nc(N)c(n1)-n1nnc(C(=O)N\N=C/c2cc(O)ccc2)c1CNc1ccccc1C(=O)N
InChI:   InChI=1/C20H18N10O4/c21-17-19(28-34-27-17)30-15(10-23-14-7-2-1-6-13(14)18(22)32)16(25-29-30)20(33)26-24-9-11-4-3-5-12(31)8-11/h1-9,23,31H,10H2,(H2,21,27)(H2,22,32)(H,26,33)/b24-9-

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Potential Energy
Epot(MMFF94)=144.527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.43 g/mol  logS: -3.95526  SlogP: 0.6794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0862852  Sterimol/B1: 2.62401  Sterimol/B2: 3.52407  Sterimol/B3: 6.25065
  Sterimol/B4: 10.2308  Sterimol/L: 18.6712 
 
 Surface and Volume Properties
  Accessible surface: 718.78  Positive charged surface: 424.26  Negative charged surface: 294.519  Volume: 394.25
  Hydrophobic surface: 313.996  Hydrophilic surface: 404.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.