MMsINC Database Search


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MMsINC code: MMs02664344

Type: Neutral
Formula: C₁₄H₁₀ClN₃O₂

SMILES:

Clc1cc2nc(oc2cc1)NC(=O)Nc1ccccc1

InChI:

InChI=1/C14H10ClN3O2/c15-9-6-7-12-11(8-9)17-14(20-12)18-13(19)16-10-4-2-1-3-5-10/h1-8H,(H2,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.5888 kcal/mol

Physical Properties
Molecular Weight: 287.706 g/mol	logS: -5.21809	SlogP: 4.1252	Reactive groups: 0

Topological Properties
Globularity: 0.012216	Sterimol/B1: 2.60711	Sterimol/B2: 2.73787	Sterimol/B3: 2.96264
Sterimol/B4: 4.93681	Sterimol/L: 17.5213

Surface and Volume Properties
Accessible surface: 506.038	Positive charged surface: 258.162	Negative charged surface: 247.875	Volume: 249.75
Hydrophobic surface: 387.981	Hydrophilic surface: 118.057

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.