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PUBCHEM-ZINC00003750

 MMsINC code: MMs02625676
Type: Neutral
Formula: C7H7BrN4
SMILES:   Brc1n2c(nc1)C(=NC=C2)NC
InChI:   InChI=1/C7H7BrN4/c1-9-6-7-11-4-5(8)12(7)3-2-10-6/h2-4H,1H3,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.0779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.065 g/mol  logS: -1.54564  SlogP: 1.0534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0144366  Sterimol/B1: 2.37445  Sterimol/B2: 2.37555  Sterimol/B3: 3.82712
  Sterimol/B4: 4.95457  Sterimol/L: 12.1289 
 
 Surface and Volume Properties
  Accessible surface: 371.863  Positive charged surface: 236.42  Negative charged surface: 135.443  Volume: 172.25
  Hydrophobic surface: 320.88  Hydrophilic surface: 50.983
 
 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.