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CHEMBLOCK-ZINC01425787

 MMsINC code: MMs00520852
Type: Neutral
Formula: C14H13N3O3
SMILES:   O=C1NC(c2c1[nH]nc2C)c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C14H13N3O3/c1-7-10-11(15-13(18)12(10)17-16-7)8-3-5-9(6-4-8)14(19)20-2/h3-6,11H,1-2H3,(H,15,18)(H,16,17)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=67.6699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.276 g/mol  logS: -2.70539  SlogP: 1.43302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117247  Sterimol/B1: 2.2016  Sterimol/B2: 3.04989  Sterimol/B3: 4.17629
  Sterimol/B4: 7.63484  Sterimol/L: 13.942 
 
 Surface and Volume Properties
  Accessible surface: 483.779  Positive charged surface: 309.008  Negative charged surface: 174.771  Volume: 247.75
  Hydrophobic surface: 297.978  Hydrophilic surface: 185.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.