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ASINEX-ZINC00847081

 MMsINC code: MMs00190714
Type: Tautomer
Formula: C18H18BrN3O3
SMILES:   Brc1ccc(cc1)C1N(CCCn2ccnc2)C(=O)C(=O)C1C(=O)C
InChI:   InChI=1/C18H18BrN3O3/c1-12(23)15-16(13-3-5-14(19)6-4-13)22(18(25)17(15)24)9-2-8-21-10-7-20-11-21/h3-7,10-11,15-16H,2,8-9H2,1H3/t15-,16+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.3017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.264 g/mol  logS: -3.58513  SlogP: 2.7554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150535  Sterimol/B1: 3.30722  Sterimol/B2: 4.34024  Sterimol/B3: 6.15416
  Sterimol/B4: 6.23496  Sterimol/L: 13.944 
 
 Surface and Volume Properties
  Accessible surface: 573.551  Positive charged surface: 328.051  Negative charged surface: 245.501  Volume: 336.875
  Hydrophobic surface: 434.941  Hydrophilic surface: 138.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs00190712
ASINEX-ZINC00847081