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IBS-ZINC05207520

 MMsINC code: MMs01930535
Type: Neutral
Formula: C16H11N5O3
SMILES:   o1cccc1-c1nc2n(n1)C(NC(=O)c1ccccc1)=CC(=O)N2
InChI:   InChI=1/C16H11N5O3/c22-13-9-12(17-15(23)10-5-2-1-3-6-10)21-16(18-13)19-14(20-21)11-7-4-8-24-11/h1-9H,(H,17,23)(H,18,19,20,22)

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Potential Energy
Epot(MMFF94)=86.7021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.296 g/mol  logS: -5.65097  SlogP: 1.7186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515425  Sterimol/B1: 3.23286  Sterimol/B2: 3.71907  Sterimol/B3: 4.31929
  Sterimol/B4: 8.81213  Sterimol/L: 15.1061 
 
 Surface and Volume Properties
  Accessible surface: 549.245  Positive charged surface: 277.343  Negative charged surface: 271.902  Volume: 279.5
  Hydrophobic surface: 376.882  Hydrophilic surface: 172.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.