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PUBCHEM-ZINC00436775

 MMsINC code: MMs02683462
Type: Neutral
Formula: C17H15ClN4O2
SMILES:   ClC=1C=Cc2n(C=1)c(C(=O)N\N=C\c1ccccc1OC)c(n2)C
InChI:   InChI=1/C17H15ClN4O2/c1-11-16(22-10-13(18)7-8-15(22)20-11)17(23)21-19-9-12-5-3-4-6-14(12)24-2/h3-10H,1-2H3,(H,21,23)/b19-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.4093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.786 g/mol  logS: -4.11651  SlogP: 3.13692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109478  Sterimol/B1: 2.24846  Sterimol/B2: 2.83002  Sterimol/B3: 5.60651
  Sterimol/B4: 8.74754  Sterimol/L: 16.8927 
 
 Surface and Volume Properties
  Accessible surface: 599.544  Positive charged surface: 343.114  Negative charged surface: 256.43  Volume: 308
  Hydrophobic surface: 516.017  Hydrophilic surface: 83.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.