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SPECS-ZINC00984902

 MMsINC code: MMs03934871
Type: Neutral
Formula: C13H13N3O4
SMILES:   OC=1N/C(/NC(=O)C=1)=N/c1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C13H13N3O4/c1-2-20-12(19)8-3-5-9(6-4-8)14-13-15-10(17)7-11(18)16-13/h3-7H,2H2,1H3,(H3,14,15,16,17,18)

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Potential Energy
Epot(MMFF94)=23.2918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.264 g/mol  logS: -3.00391  SlogP: 0.9696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216088  Sterimol/B1: 2.50434  Sterimol/B2: 2.55334  Sterimol/B3: 3.28944
  Sterimol/B4: 6.70823  Sterimol/L: 16.4915 
 
 Surface and Volume Properties
  Accessible surface: 504.255  Positive charged surface: 306.61  Negative charged surface: 197.645  Volume: 245.375
  Hydrophobic surface: 283.266  Hydrophilic surface: 220.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.