MMsINC Database Search


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MMsINC code: MMs03453121

Type: Neutral
Formula: C₂₁H₁₄ClN₃O

SMILES:

Clc1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)Nc1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.194 kcal/mol

Physical Properties
Molecular Weight: 359.816 g/mol	logS: -5.81474	SlogP: 5.2025	Reactive groups: 0

Topological Properties
Globularity: 0.0106393	Sterimol/B1: 2.59981	Sterimol/B2: 2.80007	Sterimol/B3: 2.85105
Sterimol/B4: 10.5906	Sterimol/L: 16.9201

Surface and Volume Properties
Accessible surface: 599.22	Positive charged surface: 306.535	Negative charged surface: 281.615	Volume: 329
Hydrophobic surface: 535.802	Hydrophilic surface: 63.418

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.