MMsINC Database Search


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MMsINC code: MMs00187489

Type: Neutral
Formula: C₁₅H₁₁ClN₂O₂

SMILES:

Clc1cc2nc(oc2cc1)-c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C15H11ClN2O2/c1-9(19)17-12-5-2-10(3-6-12)15-18-13-8-11(16)4-7-14(13)20-15/h2-8H,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.135 kcal/mol

Physical Properties
Molecular Weight: 286.718 g/mol	logS: -5.64429	SlogP: 4.1066	Reactive groups: 0

Topological Properties
Globularity: 0.00616791	Sterimol/B1: 2.51303	Sterimol/B2: 2.54289	Sterimol/B3: 3.60295
Sterimol/B4: 4.44506	Sterimol/L: 17.7399

Surface and Volume Properties
Accessible surface: 505.937	Positive charged surface: 259.638	Negative charged surface: 246.299	Volume: 255.375
Hydrophobic surface: 415.494	Hydrophilic surface: 90.443

Pharmacophoric Properties
Hydrogen bond donors: 1	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.