MMsINC Database Search


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MMsINC code: MMs00789909

Type: Neutral
Formula: C₂₃H₁₄ClN₃O₂

SMILES:

Clc1ccccc1N1C(=Nc2c(cccc2)C1=O)\C=C/1\c2c(NC\1=O)cccc2

InChI:

InChI=1/C23H14ClN3O2/c24-17-9-3-6-12-20(17)27-21(25-19-11-5-2-8-15(19)23(27)29)13-16-14-7-1-4-10-18(14)26-22(16)28/h1-13H,(H,26,28)/b16-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.839 kcal/mol

Physical Properties
Molecular Weight: 399.837 g/mol	logS: -7.27785	SlogP: 5.0661	Reactive groups: 0

Topological Properties
Globularity: 0.0612166	Sterimol/B1: 3.51761	Sterimol/B2: 3.95294	Sterimol/B3: 4.52654
Sterimol/B4: 9.72818	Sterimol/L: 15.9806

Surface and Volume Properties
Accessible surface: 607.866	Positive charged surface: 309.139	Negative charged surface: 298.727	Volume: 358.5
Hydrophobic surface: 521.064	Hydrophilic surface: 86.802

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.