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ENAMINE-ZINC05158008

 MMsINC code: MMs01593539
Type: Neutral
Formula: C13H13BrN4O
SMILES:   Brc1cc(\C=N\Nc2nc(cc(n2)C)C)c(O)cc1
InChI:   InChI=1/C13H13BrN4O/c1-8-5-9(2)17-13(16-8)18-15-7-10-6-11(14)3-4-12(10)19/h3-7,19H,1-2H3,(H,16,17,18)/b15-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.178 g/mol  logS: -3.86673  SlogP: 3.00754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00782774  Sterimol/B1: 1.969  Sterimol/B2: 2.43964  Sterimol/B3: 2.50679
  Sterimol/B4: 6.79131  Sterimol/L: 16.8717 
 
 Surface and Volume Properties
  Accessible surface: 531.68  Positive charged surface: 300.286  Negative charged surface: 231.394  Volume: 267.375
  Hydrophobic surface: 428.504  Hydrophilic surface: 103.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.