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NCID-ZINC05063084

 MMsINC code: MMs02434862
Type: Neutral
Formula: C12H11BrN4O4
SMILES:   Brc1n(c2ncncc2c1C#N)C1OC(CO)C(O)C1O
InChI:   InChI=1/C12H11BrN4O4/c13-10-5(1-14)6-2-15-4-16-11(6)17(10)12-9(20)8(19)7(3-18)21-12/h2,4,7-9,12,18-20H,3H2/t7-,8+,9+,12+/m0/s1

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Potential Energy
Epot(MMFF94)=106.551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.148 g/mol  logS: -3.02588  SlogP: -0.227516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0858041  Sterimol/B1: 2.97032  Sterimol/B2: 3.45273  Sterimol/B3: 3.78191
  Sterimol/B4: 7.3895  Sterimol/L: 12.6128 
 
 Surface and Volume Properties
  Accessible surface: 474.947  Positive charged surface: 284.992  Negative charged surface: 184.734  Volume: 262.25
  Hydrophobic surface: 229.335  Hydrophilic surface: 245.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02434863
NCID-ZINC05063084