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ASINEX-ZINC00623732

 MMsINC code: MMs00142058
Type: Neutral
Formula: C17H18BrN5O
SMILES:   Brc1cc(CNc2ccc(cc2)CNc2[nH]ncn2)c(OC)cc1
InChI:   InChI=1/C17H18BrN5O/c1-24-16-7-4-14(18)8-13(16)10-19-15-5-2-12(3-6-15)9-20-17-21-11-22-23-17/h2-8,11,19H,9-10H2,1H3,(H2,20,21,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.7416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.269 g/mol  logS: -4.85461  SlogP: 4.3328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0355075  Sterimol/B1: 2.43467  Sterimol/B2: 3.32176  Sterimol/B3: 4.05037
  Sterimol/B4: 8.82141  Sterimol/L: 19.4614 
 
 Surface and Volume Properties
  Accessible surface: 633.701  Positive charged surface: 388.457  Negative charged surface: 245.244  Volume: 331.375
  Hydrophobic surface: 469.244  Hydrophilic surface: 164.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.