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CHEMDIV-ZINC00218777

 MMsINC code: MMs00842686
Type: Neutral
Formula: C17H16ClN3O3
SMILES:   Clc1cc2N(C(C(=O)NCc3ncccc3)C)C(=O)COc2cc1
InChI:   InChI=1/C17H16ClN3O3/c1-11(17(23)20-9-13-4-2-3-7-19-13)21-14-8-12(18)5-6-15(14)24-10-16(21)22/h2-8,11H,9-10H2,1H3,(H,20,23)/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.5529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.786 g/mol  logS: -3.57695  SlogP: 2.4317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0800307  Sterimol/B1: 2.23863  Sterimol/B2: 3.7497  Sterimol/B3: 5.53944
  Sterimol/B4: 7.03421  Sterimol/L: 16.4754 
 
 Surface and Volume Properties
  Accessible surface: 578.928  Positive charged surface: 332.97  Negative charged surface: 245.958  Volume: 309.625
  Hydrophobic surface: 480.297  Hydrophilic surface: 98.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.