MMsINC Database Search


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

MMsINC code: MMs00163233

Type: Neutral
Formula: C₁₅H₁₀ClN₃O

SMILES:

Clc1ccccc1NC(=O)c1cc2nccnc2cc1

InChI:

InChI=1/C15H10ClN3O/c16-11-3-1-2-4-12(11)19-15(20)10-5-6-13-14(9-10)18-8-7-17-13/h1-9H,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3342 kcal/mol

Physical Properties
Molecular Weight: 283.718 g/mol	logS: -3.38836	SlogP: 3.5355	Reactive groups: 0

Topological Properties
Globularity: 0.00776873	Sterimol/B1: 2.097	Sterimol/B2: 2.49041	Sterimol/B3: 3.15927
Sterimol/B4: 6.24576	Sterimol/L: 16.3531

Surface and Volume Properties
Accessible surface: 487.361	Positive charged surface: 265.52	Negative charged surface: 221.841	Volume: 253.25
Hydrophobic surface: 413.315	Hydrophilic surface: 74.046

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.