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PUBCHEM-ZINC05849188

 MMsINC code: MMs03415723
Type: Neutral
Formula: C16H15N3O4
SMILES:   O1C(C=CC1N1C=CC(=NC1=O)NC(=O)c1ccccc1)CO
InChI:   InChI=1/C16H15N3O4/c20-10-12-6-7-14(23-12)19-9-8-13(18-16(19)22)17-15(21)11-4-2-1-3-5-11/h1-9,12,14,20H,10H2,(H,17,18,21,22)/t12-,14+/m0/s1

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Potential Energy
Epot(MMFF94)=79.3665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.313 g/mol  logS: -3.03253  SlogP: 1.0376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463976  Sterimol/B1: 3.22132  Sterimol/B2: 3.93121  Sterimol/B3: 4.38632
  Sterimol/B4: 4.50022  Sterimol/L: 16.3189 
 
 Surface and Volume Properties
  Accessible surface: 532.49  Positive charged surface: 313.76  Negative charged surface: 218.73  Volume: 280.75
  Hydrophobic surface: 358.135  Hydrophilic surface: 174.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.