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PUBCHEM-ZINC04824408

 MMsINC code: MMs03175755
Type: Neutral
Formula: C12H12BrN5O4
SMILES:   Brc1n(c2ncnc(N)c2c1C#N)C1OC(CO)C(O)C1O
InChI:   InChI=1/C12H12BrN5O4/c13-9-4(1-14)6-10(15)16-3-17-11(6)18(9)12-8(21)7(20)5(2-19)22-12/h3,5,7-8,12,19-21H,2H2,(H2,15,16,17)/t5-,7+,8+,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.8689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.163 g/mol  logS: -3.05802  SlogP: -0.645316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0728164  Sterimol/B1: 2.47026  Sterimol/B2: 3.18786  Sterimol/B3: 3.58242
  Sterimol/B4: 8.50414  Sterimol/L: 12.3492 
 
 Surface and Volume Properties
  Accessible surface: 488.504  Positive charged surface: 291.846  Negative charged surface: 191.724  Volume: 273.125
  Hydrophobic surface: 188.426  Hydrophilic surface: 300.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03175756
PUBCHEM-ZINC04824408