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NANOSIN-ZINC00187613

 MMsINC code: MMs02190373
Type: Neutral
Formula: C17H12ClN3O3
SMILES:   Clc1cc2C=C(C(=O)N)/C(/Oc2cc1)=N\NC(=O)c1ccccc1
InChI:   InChI=1/C17H12ClN3O3/c18-12-6-7-14-11(8-12)9-13(15(19)22)17(24-14)21-20-16(23)10-4-2-1-3-5-10/h1-9H,(H2,19,22)(H,20,23)/b21-17+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.754 g/mol  logS: -5.9406  SlogP: 2.3446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364437  Sterimol/B1: 2.95587  Sterimol/B2: 3.56772  Sterimol/B3: 4.91615
  Sterimol/B4: 4.99155  Sterimol/L: 17.3844 
 
 Surface and Volume Properties
  Accessible surface: 550.948  Positive charged surface: 247.727  Negative charged surface: 303.221  Volume: 294.875
  Hydrophobic surface: 393.213  Hydrophilic surface: 157.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.