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NANOSIN-ZINC01294204

 MMsINC code: MMs02193793
Type: Neutral
Formula: C13H10BrN3O
SMILES:   Brc1cc(-c2nc3c(n2C)ccnc3)c(O)cc1
InChI:   InChI=1/C13H10BrN3O/c1-17-11-4-5-15-7-10(11)16-13(17)9-6-8(14)2-3-12(9)18/h2-7,18H,1H3

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Potential Energy
Epot(MMFF94)=61.1443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.147 g/mol  logS: -3.85455  SlogP: 3.4626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646524  Sterimol/B1: 2.36225  Sterimol/B2: 2.57228  Sterimol/B3: 4.26309
  Sterimol/B4: 6.23979  Sterimol/L: 13.7769 
 
 Surface and Volume Properties
  Accessible surface: 470.981  Positive charged surface: 272.526  Negative charged surface: 198.455  Volume: 242.5
  Hydrophobic surface: 392.555  Hydrophilic surface: 78.426
 
 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.