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NCID-ZINC04772205

 MMsINC code: MMs02403014
Type: Neutral
Formula: C12H6BrN5O
SMILES:   Brc1cc\2c(NC(=O)/C/2=N/C(C(=N)C#N)C#N)cc1
InChI:   InChI=1/C12H6BrN5O/c13-6-1-2-9-7(3-6)11(12(19)18-9)17-10(5-15)8(16)4-14/h1-3,10,16H,(H,17,18,19)/b16-8-/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=88.9916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.118 g/mol  logS: -4.51273  SlogP: 1.62584  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0783015  Sterimol/B1: 3.2833  Sterimol/B2: 4.57045  Sterimol/B3: 4.83566
  Sterimol/B4: 5.00341  Sterimol/L: 13.9395 
 
 Surface and Volume Properties
  Accessible surface: 487.155  Positive charged surface: 190.166  Negative charged surface: 296.989  Volume: 240.375
  Hydrophobic surface: 211.754  Hydrophilic surface: 275.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.