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NCID-ZINC05063084

 MMsINC code: MMs02434863
Type: Ionized
Formula: C12H10BrN4O4-
SMILES:   Brc1n(c2ncncc2c1C#N)C1OC(CO)C(O)C1[O-]
InChI:   InChI=1/C12H10BrN4O4/c13-10-5(1-14)6-2-15-4-16-11(6)17(10)12-9(20)8(19)7(3-18)21-12/h2,4,7-9,12,18-19H,3H2/q-1/t7-,8+,9+,12+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.2877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.14 g/mol  logS: -3.0974  SlogP: 0.210684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144795  Sterimol/B1: 3.60181  Sterimol/B2: 3.74586  Sterimol/B3: 4.03018
  Sterimol/B4: 7.0852  Sterimol/L: 13.178 
 
 Surface and Volume Properties
  Accessible surface: 487.295  Positive charged surface: 255.597  Negative charged surface: 226.529  Volume: 261.5
  Hydrophobic surface: 260.026  Hydrophilic surface: 227.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 1  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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Parent related molecule:


MMs02434862
NCID-ZINC05063084