MMsINC Database Search


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MMsINC code: MMs01289554

Type: Neutral
Formula: C₁₇H₁₄ClN₃O

SMILES:

Clc1ccc(cc1)\C=C\C(=O)NCc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C17H14ClN3O/c18-13-8-5-12(6-9-13)7-10-17(22)19-11-16-20-14-3-1-2-4-15(14)21-16/h1-10H,11H2,(H,19,22)(H,20,21)/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0563 kcal/mol

Physical Properties
Molecular Weight: 311.772 g/mol	logS: -4.79054	SlogP: 3.8123	Reactive groups: 0

Topological Properties
Globularity: 0.0344802	Sterimol/B1: 3.22996	Sterimol/B2: 3.42151	Sterimol/B3: 4.62136
Sterimol/B4: 5.64995	Sterimol/L: 18.9623

Surface and Volume Properties
Accessible surface: 582.33	Positive charged surface: 287.834	Negative charged surface: 294.497	Volume: 289.5
Hydrophobic surface: 474.146	Hydrophilic surface: 108.184

Pharmacophoric Properties
Hydrogen bond donors: 3	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.