MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01232027

Type: Neutral
Formula: C₁₆H₁₄ClN₃O

SMILES:

Clc1ccc(cc1)C(=O)NC(C)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C16H14ClN3O/c1-10(15-19-13-4-2-3-5-14(13)20-15)18-16(21)11-6-8-12(17)9-7-11/h2-10H,1H3,(H,18,21)(H,19,20)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.943 kcal/mol

Physical Properties
Molecular Weight: 299.761 g/mol	logS: -4.61193	SlogP: 3.8028	Reactive groups: 0

Topological Properties
Globularity: 0.0418177	Sterimol/B1: 2.17412	Sterimol/B2: 2.35833	Sterimol/B3: 4.23448
Sterimol/B4: 7.21128	Sterimol/L: 16.9377

Surface and Volume Properties
Accessible surface: 544.837	Positive charged surface: 276.14	Negative charged surface: 268.698	Volume: 278.375
Hydrophobic surface: 452.23	Hydrophilic surface: 92.607

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.