MMsINC Database Search


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MMsINC code: MMs00671486

Type: Neutral
Formula: C₂₁H₁₄ClN₃O

SMILES:

Clc1ccc(cc1)C(=O)Nc1ccc(cc1)-c1nc2c(nc1)cccc2

InChI:

InChI=1/C21H14ClN3O/c22-16-9-5-15(6-10-16)21(26)24-17-11-7-14(8-12-17)20-13-23-18-3-1-2-4-19(18)25-20/h1-13H,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.028 kcal/mol

Physical Properties
Molecular Weight: 359.816 g/mol	logS: -5.78354	SlogP: 5.2025	Reactive groups: 0

Topological Properties
Globularity: 0.00721727	Sterimol/B1: 2.64152	Sterimol/B2: 2.72159	Sterimol/B3: 3.58234
Sterimol/B4: 4.86581	Sterimol/L: 21.6619

Surface and Volume Properties
Accessible surface: 610.04	Positive charged surface: 297.475	Negative charged surface: 307.158	Volume: 331.25
Hydrophobic surface: 530.708	Hydrophilic surface: 79.332

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: 1

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Ions/Tautomers related molecules: no related molecules available.