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PUBCHEM-ZINC04824370

 MMsINC code: MMs03175731
Type: Neutral
Formula: C12H14BrN5O5
SMILES:   Brc1n(c2ncnc(N)c2c1C(=O)N)C1OC(CO)C(O)C1O
InChI:   InChI=1/C12H14BrN5O5/c13-8-4(10(15)22)5-9(14)16-2-17-11(5)18(8)12-7(21)6(20)3(1-19)23-12/h2-3,6-7,12,19-21H,1H2,(H2,15,22)(H2,14,16,17)/t3-,6+,7+,12-/m0/s1

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Potential Energy
Epot(MMFF94)=84.6041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.178 g/mol  logS: -2.95921  SlogP: -1.4181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122106  Sterimol/B1: 2.51943  Sterimol/B2: 3.2769  Sterimol/B3: 5.01552
  Sterimol/B4: 8.07165  Sterimol/L: 13.7889 
 
 Surface and Volume Properties
  Accessible surface: 513.846  Positive charged surface: 347.573  Negative charged surface: 161.279  Volume: 282.875
  Hydrophobic surface: 181.259  Hydrophilic surface: 332.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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: no related molecules available.