MMsINC Database Search


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MMsINC code: MMs01535028

Type: Neutral
Formula: C₂₀H₁₄ClN₃O₂

SMILES:

Clc1ccc(cc1)Cn1ncc2c1nc(cc2C(O)=O)-c1ccccc1

InChI:

InChI=1/C20H14ClN3O2/c21-15-8-6-13(7-9-15)12-24-19-17(11-22-24)16(20(25)26)10-18(23-19)14-4-2-1-3-5-14/h1-11H,12H2,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4846 kcal/mol

Physical Properties
Molecular Weight: 363.804 g/mol	logS: -6.4073	SlogP: 4.7646	Reactive groups: 0

Topological Properties
Globularity: 0.097826	Sterimol/B1: 2.58943	Sterimol/B2: 3.8126	Sterimol/B3: 4.92221
Sterimol/B4: 9.73231	Sterimol/L: 14.8674

Surface and Volume Properties
Accessible surface: 595.285	Positive charged surface: 297.638	Negative charged surface: 286.025	Volume: 330
Hydrophobic surface: 471.94	Hydrophilic surface: 123.345

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01535029
ENAMINE-ZINC04207431