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CHEMBLOCK-ZINC00260554

MMsINC code: MMs00503521

Type: Neutral
Formula: C15H11ClN4O
SMILES:   Clc1cc(ccc1)C(=O)N\N=C\c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C15H11ClN4O/c16-11-5-3-4-10(8-11)15(21)20-17-9-14-18-12-6-1-2-7-13(12)19-14/h1-9H,(H,18,19)(H,20,21)/b17-9+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=78.537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.733 g/mol  logS: -4.52396  SlogP: 2.9802  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.35983e-07  Sterimol/B1: 2.09829  Sterimol/B2: 2.10217  Sterimol/B3: 4.25156
  Sterimol/B4: 4.7677  Sterimol/L: 18.322 
 
 Surface and Volume Properties
  Accessible surface: 547.888  Positive charged surface: 267.983  Negative charged surface: 279.906  Volume: 269.875
  Hydrophobic surface: 416.408  Hydrophilic surface: 131.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.