MMsINC Database Search


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MMsINC code: MMs02632747

Type: Neutral
Formula: C₁₄H₁₃ClN₂O

SMILES:

Clc1ccc(nc1)\N=C\c1ccc(OCC)cc1

InChI:

InChI=1/C14H13ClN2O/c1-2-18-13-6-3-11(4-7-13)9-16-14-8-5-12(15)10-17-14/h3-10H,2H2,1H3/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7352 kcal/mol

Physical Properties
Molecular Weight: 260.724 g/mol	logS: -3.47462	SlogP: 3.8843	Reactive groups: 0

Topological Properties
Globularity: 0.00536067	Sterimol/B1: 2.37466	Sterimol/B2: 2.37583	Sterimol/B3: 3.36776
Sterimol/B4: 4.90331	Sterimol/L: 18.2465

Surface and Volume Properties
Accessible surface: 514.448	Positive charged surface: 302.451	Negative charged surface: 211.998	Volume: 250.625
Hydrophobic surface: 446.955	Hydrophilic surface: 67.493

Pharmacophoric Properties
Hydrogen bond donors: 0	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.