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PUBCHEM-ZINC00214047

 MMsINC code: MMs02640409
Type: Neutral
Formula: C17H13ClN4O2
SMILES:   Clc1ccc(cc1)-c1n[nH]cc1C1Nc2c(cccc2)C(=O)N1O
InChI:   InChI=1/C17H13ClN4O2/c18-11-7-5-10(6-8-11)15-13(9-19-21-15)16-20-14-4-2-1-3-12(14)17(23)22(16)24/h1-9,16,20,24H,(H,19,21)/t16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.3007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.77 g/mol  logS: -4.49384  SlogP: 3.7813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198849  Sterimol/B1: 3.45987  Sterimol/B2: 3.6612  Sterimol/B3: 5.30956
  Sterimol/B4: 6.85109  Sterimol/L: 15.1551 
 
 Surface and Volume Properties
  Accessible surface: 543.328  Positive charged surface: 264.269  Negative charged surface: 279.06  Volume: 295.75
  Hydrophobic surface: 367.108  Hydrophilic surface: 176.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.