MMsINC Database Search


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

MMsINC code: MMs00344077

Type: Neutral
Formula: C₉H₈ClN₃O

SMILES:

Clc1ccccc1-c1nc(on1)CN

InChI:

InChI=1/C9H8ClN3O/c10-7-4-2-1-3-6(7)9-12-8(5-11)14-13-9/h1-4H,5,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4797 kcal/mol

Physical Properties
Molecular Weight: 209.636 g/mol	logS: -3.58294	SlogP: 2.1151	Reactive groups: 0

Topological Properties
Globularity: 0.0274356	Sterimol/B1: 2.51047	Sterimol/B2: 2.5228	Sterimol/B3: 2.86604
Sterimol/B4: 6.33461	Sterimol/L: 13.0091

Surface and Volume Properties
Accessible surface: 395.466	Positive charged surface: 211.416	Negative charged surface: 184.05	Volume: 180.25
Hydrophobic surface: 277.486	Hydrophilic surface: 117.98

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.