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MMsINC code: MMs01066574

Type: Neutral
Formula: C₁₄H₁₆ClN₃O₂

SMILES:

Clc1ccc(cc1)-c1n[nH]c(c1)C(=O)NCCCOC

InChI:

InChI=1/C14H16ClN3O2/c1-20-8-2-7-16-14(19)13-9-12(17-18-13)10-3-5-11(15)6-4-10/h3-6,9H,2,7-8H2,1H3,(H,16,19)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5078 kcal/mol

Physical Properties
Molecular Weight: 293.754 g/mol	logS: -3.59385	SlogP: 2.4964	Reactive groups: 0

Topological Properties
Globularity: 0.00682659	Sterimol/B1: 2.37641	Sterimol/B2: 2.37731	Sterimol/B3: 3.51721
Sterimol/B4: 3.96967	Sterimol/L: 20.9507

Surface and Volume Properties
Accessible surface: 559.871	Positive charged surface: 342.586	Negative charged surface: 217.284	Volume: 274
Hydrophobic surface: 440.054	Hydrophilic surface: 119.817

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.