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NIH-ZINC00253382

 MMsINC code: MMs02520876
Type: Neutral
Formula: C17H15N3O4
SMILES:   O(C)c1cc(OC)ccc1NC(=O)C1=CN=C2N(C=CC=C2)C1=O
InChI:   InChI=1/C17H15N3O4/c1-23-11-6-7-13(14(9-11)24-2)19-16(21)12-10-18-15-5-3-4-8-20(15)17(12)22/h3-10H,1-2H3,(H,19,21)

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Potential Energy
Epot(MMFF94)=92.4945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.324 g/mol  logS: -3.59462  SlogP: 1.8504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0098105  Sterimol/B1: 2.45898  Sterimol/B2: 2.88656  Sterimol/B3: 3.31096
  Sterimol/B4: 7.18224  Sterimol/L: 18.2635 
 
 Surface and Volume Properties
  Accessible surface: 556.565  Positive charged surface: 388.914  Negative charged surface: 167.651  Volume: 293.375
  Hydrophobic surface: 462.36  Hydrophilic surface: 94.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.