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PUBCHEM-ZINC06322159

 MMsINC code: MMs03674123
Type: Neutral
Formula: C9H9BrN4
SMILES:   Brc1ccc(cc1)Cc1nc([nH]n1)N
InChI:   InChI=1/C9H9BrN4/c10-7-3-1-6(2-4-7)5-8-12-9(11)14-13-8/h1-4H,5H2,(H3,11,12,13,14)

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Potential Energy
Epot(MMFF94)=39.9504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.103 g/mol  logS: -3.03114  SlogP: 1.74017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141859  Sterimol/B1: 2.51785  Sterimol/B2: 3.8016  Sterimol/B3: 3.94238
  Sterimol/B4: 5.16142  Sterimol/L: 13.0977 
 
 Surface and Volume Properties
  Accessible surface: 420.02  Positive charged surface: 227.055  Negative charged surface: 192.966  Volume: 197.125
  Hydrophobic surface: 262.893  Hydrophilic surface: 157.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.