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PUBCHEM-ZINC04475096

 MMsINC code: MMs03124577
Type: Neutral
Formula: C14H12N4O3
SMILES:   Oc1cc(ccc1O)\C=C/1\N2NC(=C)C(=NC2=NC\1=O)C
InChI:   InChI=1/C14H12N4O3/c1-7-8(2)17-18-10(13(21)16-14(18)15-7)5-9-3-4-11(19)12(20)6-9/h3-6,17,19-20H,2H2,1H3/b10-5-

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Potential Energy
Epot(MMFF94)=116.471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.275 g/mol  logS: -2.80076  SlogP: 1.1297  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0526619  Sterimol/B1: 2.61578  Sterimol/B2: 3.05701  Sterimol/B3: 3.46454
  Sterimol/B4: 7.67464  Sterimol/L: 13.7495 
 
 Surface and Volume Properties
  Accessible surface: 477.026  Positive charged surface: 262.826  Negative charged surface: 214.2  Volume: 251.75
  Hydrophobic surface: 222.77  Hydrophilic surface: 254.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.