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ASINEX-ZINC00235558

MMsINC code: MMs00095615

Type: Neutral
Formula: C14H12BrN3O
SMILES:   Brc1cc(C2=NNC(C2)c2cccnc2)c(O)cc1
InChI:   InChI=1/C14H12BrN3O/c15-10-3-4-14(19)11(6-10)13-7-12(17-18-13)9-2-1-5-16-8-9/h1-6,8,12,17,19H,7H2/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=83.8451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.174 g/mol  logS: -2.75081  SlogP: 3.0839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0964148  Sterimol/B1: 3.45894  Sterimol/B2: 4.05376  Sterimol/B3: 4.85044
  Sterimol/B4: 4.91636  Sterimol/L: 14.3592 
 
 Surface and Volume Properties
  Accessible surface: 498.757  Positive charged surface: 277.64  Negative charged surface: 221.117  Volume: 259.75
  Hydrophobic surface: 396.762  Hydrophilic surface: 101.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.