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CHEMDIV-ZINC04659777

 MMsINC code: MMs00940048
Type: Neutral
Formula: C18H12BrN5O
SMILES:   Brc1ccc(cc1)-c1n[nH]c2OC(N)=C(C#N)C(c12)c1ccncc1
InChI:   InChI=1/C18H12BrN5O/c19-12-3-1-11(2-4-12)16-15-14(10-5-7-22-8-6-10)13(9-20)17(21)25-18(15)24-23-16/h1-8,14H,21H2,(H,23,24)/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.232 g/mol  logS: -5.26218  SlogP: 3.45238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.25183  Sterimol/B1: 3.11756  Sterimol/B2: 4.53999  Sterimol/B3: 6.14968
  Sterimol/B4: 6.16538  Sterimol/L: 14.8447 
 
 Surface and Volume Properties
  Accessible surface: 556.872  Positive charged surface: 292.687  Negative charged surface: 264.185  Volume: 319.625
  Hydrophobic surface: 358.697  Hydrophilic surface: 198.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.