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PUBCHEM-ZINC04824371

 MMsINC code: MMs03175732
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)=94.7228 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: 0.0728644  Sterimol/B1: 2.391  Sterimol/B2: 3.12667  Sterimol/B3: 3.56402
  Sterimol/B4: 8.45622  Sterimol/L: 12.8031 
 
 Surface and Volume Properties
  Accessible surface: 508.666  Positive charged surface: 320.411  Negative charged surface: 183.084  Volume: 281.75
  Hydrophobic surface: 180.403  Hydrophilic surface: 328.263
 
 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


MMs03175733
PUBCHEM-ZINC04824371