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CHEMBRIDGE-ZINC02834530

 MMsINC code: MMs00722446
Type: Neutral
Formula: C14H13BrN6S
SMILES:   Brc1ccc(cc1)-c1nn(CCC#N)c(c1)\C=N\NC(=S)N
InChI:   InChI=1/C14H13BrN6S/c15-11-4-2-10(3-5-11)13-8-12(9-18-19-14(17)22)21(20-13)7-1-6-16/h2-5,8-9H,1,7H2,(H3,17,19,22)/b18-9+

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Potential Energy
Epot(MMFF94)=33.9643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.27 g/mol  logS: -4.79879  SlogP: 2.65978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222203  Sterimol/B1: 2.51691  Sterimol/B2: 3.00321  Sterimol/B3: 6.79951
  Sterimol/B4: 6.88793  Sterimol/L: 17.5783 
 
 Surface and Volume Properties
  Accessible surface: 606.241  Positive charged surface: 280.139  Negative charged surface: 326.103  Volume: 311.625
  Hydrophobic surface: 322.287  Hydrophilic surface: 283.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.