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PUBCHEM-ZINC05386639

 MMsINC code: MMs03255058
Type: Neutral
Formula: C14H12BrN5O4
SMILES:   Brc1n(c2N=Cn3c(ncc3)-c2c1C#N)C1OC(CO)C(O)C1O
InChI:   InChI=1/C14H12BrN5O4/c15-11-6(3-16)8-12-17-1-2-19(12)5-18-13(8)20(11)14-10(23)9(22)7(4-21)24-14/h1-2,5,7,9-10,14,21-23H,4H2/t7-,9+,10+,14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.185 g/mol  logS: -3.09115  SlogP: 0.214284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0917531  Sterimol/B1: 4.0181  Sterimol/B2: 4.41673  Sterimol/B3: 4.79266
  Sterimol/B4: 5.85495  Sterimol/L: 15.3 
 
 Surface and Volume Properties
  Accessible surface: 537.232  Positive charged surface: 336.603  Negative charged surface: 200.629  Volume: 294.75
  Hydrophobic surface: 275.24  Hydrophilic surface: 261.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.