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ENAMINE-ZINC03361611

 MMsINC code: MMs01396222
Type: Neutral
Formula: C10H11BrN4OS
SMILES:   Brc1ccc(OCCSc2nnnn2C)cc1
InChI:   InChI=1/C10H11BrN4OS/c1-15-10(12-13-14-15)17-7-6-16-9-4-2-8(11)3-5-9/h2-5H,6-7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.5591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.195 g/mol  logS: -3.78772  SlogP: 2.5029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0100708  Sterimol/B1: 2.37474  Sterimol/B2: 2.51282  Sterimol/B3: 2.66282
  Sterimol/B4: 5.34113  Sterimol/L: 17.218 
 
 Surface and Volume Properties
  Accessible surface: 506.471  Positive charged surface: 236.847  Negative charged surface: 234.726  Volume: 244.125
  Hydrophobic surface: 415.108  Hydrophilic surface: 91.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.