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IBS-ZINC00539541

 MMsINC code: MMs01750453
Type: Neutral
Formula: C15H12ClN5O3
SMILES:   Clc1ccc(cc1)C1n2nc(nc2NC(=O)C1)N1C(=O)CCC1=O
InChI:   InChI=1/C15H12ClN5O3/c16-9-3-1-8(2-4-9)10-7-11(22)17-14-18-15(19-21(10)14)20-12(23)5-6-13(20)24/h1-4,10H,5-7H2,(H,17,18,19,22)/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.4918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.746 g/mol  logS: -4.212  SlogP: 1.612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128326  Sterimol/B1: 2.78157  Sterimol/B2: 3.65049  Sterimol/B3: 5.16826
  Sterimol/B4: 6.68737  Sterimol/L: 14.6155 
 
 Surface and Volume Properties
  Accessible surface: 545.257  Positive charged surface: 276.034  Negative charged surface: 269.223  Volume: 284.875
  Hydrophobic surface: 348.704  Hydrophilic surface: 196.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.