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CHEMDIV-ZINC06809428

 MMsINC code: MMs01036990
Type: Neutral
Formula: C20H13ClN4O2
SMILES:   Clc1cccc(N2C=3N=C4N(C=CC=C4C)C(=O)C=3C=C(C#N)C2=O)c1C
InChI:   InChI=1/C20H13ClN4O2/c1-11-5-4-8-24-17(11)23-18-14(20(24)27)9-13(10-22)19(26)25(18)16-7-3-6-15(21)12(16)2/h3-9H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.2211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.803 g/mol  logS: -5.69596  SlogP: 3.3709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159875  Sterimol/B1: 2.37924  Sterimol/B2: 3.98841  Sterimol/B3: 4.44288
  Sterimol/B4: 10.5008  Sterimol/L: 13.1536 
 
 Surface and Volume Properties
  Accessible surface: 563.823  Positive charged surface: 260.109  Negative charged surface: 303.714  Volume: 331.25
  Hydrophobic surface: 414.987  Hydrophilic surface: 148.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.