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NCID-ZINC02044461

 MMsINC code: MMs02379533
Type: Neutral
Formula: C9H9BrN4S
SMILES:   Brc1ncnc2n(cnc12)C1SCCC1
InChI:   InChI=1/C9H9BrN4S/c10-8-7-9(12-4-11-8)14(5-13-7)6-2-1-3-15-6/h4-6H,1-3H2/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.5473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.169 g/mol  logS: -4.19259  SlogP: 2.7099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0695072  Sterimol/B1: 2.4739  Sterimol/B2: 3.17031  Sterimol/B3: 3.72
  Sterimol/B4: 5.85437  Sterimol/L: 12.7171 
 
 Surface and Volume Properties
  Accessible surface: 421.058  Positive charged surface: 238.668  Negative charged surface: 182.39  Volume: 216.625
  Hydrophobic surface: 298.75  Hydrophilic surface: 122.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.