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CHEMBLOCK-ZINC03085511

 MMsINC code: MMs00535728
Type: Neutral
Formula: C14H11BrN4O5
SMILES:   Brc1cc([N+](=O)[O-])cc(\C=N\NC(=O)c2ccc(nc2)CO)c1O
InChI:   InChI=1/C14H11BrN4O5/c15-12-4-11(19(23)24)3-9(13(12)21)6-17-18-14(22)8-1-2-10(7-20)16-5-8/h1-6,20-21H,7H2,(H,18,22)/b17-6+

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Potential Energy
Epot(MMFF94)=119.252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.169 g/mol  logS: -3.72262  SlogP: 1.9805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00269476  Sterimol/B1: 2.28985  Sterimol/B2: 2.45961  Sterimol/B3: 4.23024
  Sterimol/B4: 6.08278  Sterimol/L: 19.6317 
 
 Surface and Volume Properties
  Accessible surface: 573.78  Positive charged surface: 287.059  Negative charged surface: 286.721  Volume: 295.875
  Hydrophobic surface: 328.926  Hydrophilic surface: 244.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.