MMsINC Database Search


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MMsINC code: MMs02764470

Type: Neutral
Formula: C₂₁H₁₄ClN₃O

SMILES:

Clc1cc(ccc1)-c1nc2c(cccc2)c(c1)C(=O)Nc1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9726 kcal/mol

Physical Properties
Molecular Weight: 359.816 g/mol	logS: -6.126	SlogP: 5.2025	Reactive groups: 0

Topological Properties
Globularity: 0.000556538	Sterimol/B1: 2.15998	Sterimol/B2: 2.25106	Sterimol/B3: 2.64296
Sterimol/B4: 11.6925	Sterimol/L: 16.5995

Surface and Volume Properties
Accessible surface: 606.31	Positive charged surface: 297.765	Negative charged surface: 297.474	Volume: 332
Hydrophobic surface: 541.366	Hydrophilic surface: 64.944

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.