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PUBCHEM-ZINC00000986

 MMsINC code: MMs02625305
Type: Neutral
Formula: C13H9BrN4O3
SMILES:   Brc1ccc(cc1)-c1oc(nc1)\C=N\N1CC(=O)NC1=O
InChI:   InChI=1/C13H9BrN4O3/c14-9-3-1-8(2-4-9)10-5-15-12(21-10)6-16-18-7-11(19)17-13(18)20/h1-6H,7H2,(H,17,19,20)/b16-6+

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Potential Energy
Epot(MMFF94)=65.5107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.144 g/mol  logS: -4.17355  SlogP: 1.9898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00263368  Sterimol/B1: 2.3795  Sterimol/B2: 2.38359  Sterimol/B3: 2.87169
  Sterimol/B4: 5.38973  Sterimol/L: 19.2409 
 
 Surface and Volume Properties
  Accessible surface: 534.931  Positive charged surface: 275.872  Negative charged surface: 259.059  Volume: 267.625
  Hydrophobic surface: 324.26  Hydrophilic surface: 210.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.