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PUBCHEM-ZINC06622405

 MMsINC code: MMs03826321
Type: Neutral
Formula: C12H10N4O2
SMILES:   o1nccc1C(=O)Nc1nc2c(n1C)cccc2
InChI:   InChI=1/C12H10N4O2/c1-16-9-5-3-2-4-8(9)14-12(16)15-11(17)10-6-7-13-18-10/h2-7H,1H3,(H,14,15,17)

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Potential Energy
Epot(MMFF94)=45.1342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.238 g/mol  logS: -3.06959  SlogP: 2.1728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00451196  Sterimol/B1: 1.969  Sterimol/B2: 2.10729  Sterimol/B3: 2.51265
  Sterimol/B4: 7.02397  Sterimol/L: 15.4523 
 
 Surface and Volume Properties
  Accessible surface: 447.233  Positive charged surface: 277.346  Negative charged surface: 169.888  Volume: 216.375
  Hydrophobic surface: 346.689  Hydrophilic surface: 100.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.