MMsINC Database Search


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

MMsINC code: MMs02096942

Type: Neutral
Formula: C₁₄H₁₀ClN₃

SMILES:

Clc1cc2ncnc(Nc3ccccc3)c2cc1

InChI:

InChI=1/C14H10ClN3/c15-10-6-7-12-13(8-10)16-9-17-14(12)18-11-4-2-1-3-5-11/h1-9H,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0308 kcal/mol

Physical Properties
Molecular Weight: 255.708 g/mol	logS: -4.80029	SlogP: 4.0268	Reactive groups: 0

Topological Properties
Globularity: 0.0213999	Sterimol/B1: 2.60628	Sterimol/B2: 2.72575	Sterimol/B3: 4.12666
Sterimol/B4: 4.8099	Sterimol/L: 15.4016

Surface and Volume Properties
Accessible surface: 452.777	Positive charged surface: 228.939	Negative charged surface: 219.383	Volume: 234.5
Hydrophobic surface: 380.611	Hydrophilic surface: 72.166

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