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NCID-ZINC01663219

 MMsINC code: MMs02299722
Type: Neutral
Formula: C14H13N3O4
SMILES:   O=C1NC(=O)N(C=C1)C1(NC1)C(OCc1ccccc1)=O
InChI:   InChI=1/C14H13N3O4/c18-11-6-7-17(13(20)16-11)14(9-15-14)12(19)21-8-10-4-2-1-3-5-10/h1-7,15H,8-9H2,(H,16,18,20)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=45.2044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.275 g/mol  logS: -2.45487  SlogP: 0.3612  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0889783  Sterimol/B1: 3.41096  Sterimol/B2: 3.55561  Sterimol/B3: 3.96577
  Sterimol/B4: 4.91112  Sterimol/L: 16.0859 
 
 Surface and Volume Properties
  Accessible surface: 515.739  Positive charged surface: 282.123  Negative charged surface: 233.616  Volume: 256.5
  Hydrophobic surface: 339.272  Hydrophilic surface: 176.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.