MMsINC Database Search


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MMsINC code: MMs00729780

Type: Neutral
Formula: C₂₀H₁₄ClN₃O₂

SMILES:

Clc1cc2c(nc(cc2C(=O)NCc2occc2)-c2ccncc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2436 kcal/mol

Physical Properties
Molecular Weight: 363.804 g/mol	logS: -5.51035	SlogP: 4.7396	Reactive groups: 0

Topological Properties
Globularity: 0.0264051	Sterimol/B1: 3.0962	Sterimol/B2: 3.54698	Sterimol/B3: 6.41935
Sterimol/B4: 8.2246	Sterimol/L: 14.7803

Surface and Volume Properties
Accessible surface: 615.349	Positive charged surface: 312.178	Negative charged surface: 292.913	Volume: 328.25
Hydrophobic surface: 527.15	Hydrophilic surface: 88.199

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.