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ACDBLOCKS-ZINC04237621

 MMsINC code: MMs00002520
Type: Neutral
Formula: C9H7Br2N3
SMILES:   Brc1ccc(Br)cc1-c1n[nH]c(N)c1
InChI:   InChI=1/C9H7Br2N3/c10-5-1-2-7(11)6(3-5)8-4-9(12)14-13-8/h1-4H,(H3,12,13,14)

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Potential Energy
Epot(MMFF94)=56.5738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.984 g/mol  logS: -4.42902  SlogP: 3.1839  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.80597e-07  Sterimol/B1: 2.16655  Sterimol/B2: 2.16853  Sterimol/B3: 5.01156
  Sterimol/B4: 5.36211  Sterimol/L: 12.3248 
 
 Surface and Volume Properties
  Accessible surface: 426.206  Positive charged surface: 164.968  Negative charged surface: 261.239  Volume: 211.375
  Hydrophobic surface: 313.228  Hydrophilic surface: 112.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.