MMsINC Database Search


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

MMsINC code: MMs02706666

Type: Neutral
Formula: C₁₉H₁₄ClN₃O

SMILES:

Clc1ccccc1C(=O)Nc1cc(\N=C\c2ccncc2)ccc1

InChI:

InChI=1/C19H14ClN3O/c20-18-7-2-1-6-17(18)19(24)23-16-5-3-4-15(12-16)22-13-14-8-10-21-11-9-14/h1-13H,(H,23,24)/b22-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3962 kcal/mol

Physical Properties
Molecular Weight: 335.794 g/mol	logS: -4.75576	SlogP: 4.7379	Reactive groups: 0

Topological Properties
Globularity: 0.0305436	Sterimol/B1: 2.8931	Sterimol/B2: 3.96586	Sterimol/B3: 4.53687
Sterimol/B4: 6.33214	Sterimol/L: 18.1392

Surface and Volume Properties
Accessible surface: 591.36	Positive charged surface: 341.191	Negative charged surface: 250.169	Volume: 316
Hydrophobic surface: 531.025	Hydrophilic surface: 60.335

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.