MMsINC Database Search


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

MMsINC code: MMs01701239

Type: Neutral
Formula: C₁₉H₁₄ClN₃O

SMILES:

Clc1ccc(N2C(Nc3c(cccc3)C2=O)c2ccncc2)cc1

InChI:

InChI=1/C19H14ClN3O/c20-14-5-7-15(8-6-14)23-18(13-9-11-21-12-10-13)22-17-4-2-1-3-16(17)19(23)24/h1-12,18,22H/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.781 kcal/mol

Physical Properties
Molecular Weight: 335.794 g/mol	logS: -4.31896	SlogP: 4.6016	Reactive groups: 0

Topological Properties
Globularity: 0.208036	Sterimol/B1: 2.10236	Sterimol/B2: 2.59771	Sterimol/B3: 4.92072
Sterimol/B4: 7.98031	Sterimol/L: 15.4329

Surface and Volume Properties
Accessible surface: 542.515	Positive charged surface: 298.781	Negative charged surface: 243.734	Volume: 307.375
Hydrophobic surface: 480.858	Hydrophilic surface: 61.657

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.