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PUBCHEM-ZINC06091158

 MMsINC code: MMs03537135
Type: Neutral
Formula: C12H16BrN3O3
SMILES:   Br\C=C/C1=CN(C2CC(CO)C(O)C2)C(=O)N=C1N
InChI:   InChI=1/C12H16BrN3O3/c13-2-1-7-5-16(12(19)15-11(7)14)9-3-8(6-17)10(18)4-9/h1-2,5,8-10,17-18H,3-4,6H2,(H2,14,15,19)/b2-1-/t8-,9+,10+/m0/s1

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Potential Energy
Epot(MMFF94)=59.2335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.182 g/mol  logS: -2.10714  SlogP: 0.8124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0994603  Sterimol/B1: 3.16183  Sterimol/B2: 3.72034  Sterimol/B3: 4.19276
  Sterimol/B4: 4.63203  Sterimol/L: 13.8483 
 
 Surface and Volume Properties
  Accessible surface: 493.989  Positive charged surface: 305.105  Negative charged surface: 188.883  Volume: 261
  Hydrophobic surface: 291.25  Hydrophilic surface: 202.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.