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NCID-ZINC01576803

 MMsINC code: MMs02235285
Type: Neutral
Formula: C10H7BrN4
SMILES:   Brc1ccc(-n2ncc(C#N)c2N)cc1
InChI:   InChI=1/C10H7BrN4/c11-8-1-3-9(4-2-8)15-10(13)7(5-12)6-14-15/h1-4,6H,13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.5199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.098 g/mol  logS: -3.01225  SlogP: 2.08868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280423  Sterimol/B1: 2.14337  Sterimol/B2: 2.51506  Sterimol/B3: 2.87491
  Sterimol/B4: 4.95633  Sterimol/L: 14.5964 
 
 Surface and Volume Properties
  Accessible surface: 421.714  Positive charged surface: 182.959  Negative charged surface: 238.755  Volume: 204
  Hydrophobic surface: 285.775  Hydrophilic surface: 135.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.