MMsINC Database Search


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MMsINC code: MMs02783973

Type: Neutral
Formula: C₁₄H₁₃ClN₂O₂

SMILES:

Clc1ccccc1OCC(=O)NCc1ccncc1

InChI:

InChI=1/C14H13ClN2O2/c15-12-3-1-2-4-13(12)19-10-14(18)17-9-11-5-7-16-8-6-11/h1-8H,9-10H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9828 kcal/mol

Physical Properties
Molecular Weight: 276.723 g/mol	logS: -2.85188	SlogP: 2.6966	Reactive groups: 0

Topological Properties
Globularity: 0.0467541	Sterimol/B1: 2.56349	Sterimol/B2: 3.62124	Sterimol/B3: 3.62388
Sterimol/B4: 6.5442	Sterimol/L: 16.2426

Surface and Volume Properties
Accessible surface: 520.49	Positive charged surface: 310.405	Negative charged surface: 210.085	Volume: 255
Hydrophobic surface: 445.099	Hydrophilic surface: 75.391

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.