MMsINC Database Search


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

MMsINC code: MMs02947184

Type: Neutral
Formula: C₁₅H₁₀ClN₃O

SMILES:

Clc1cc2c(nc(cc2C(=O)N)-c2cccnc2)cc1

InChI:

InChI=1/C15H10ClN3O/c16-10-3-4-13-11(6-10)12(15(17)20)7-14(19-13)9-2-1-5-18-8-9/h1-8H,(H2,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4183 kcal/mol

Physical Properties
Molecular Weight: 283.718 g/mol	logS: -4.09687	SlogP: 3.0491	Reactive groups: 0

Topological Properties
Globularity: 0.000207246	Sterimol/B1: 2.1092	Sterimol/B2: 2.12558	Sterimol/B3: 3.56762
Sterimol/B4: 7.17512	Sterimol/L: 15.3331

Surface and Volume Properties
Accessible surface: 480.384	Positive charged surface: 249.951	Negative charged surface: 219.362	Volume: 252.625
Hydrophobic surface: 348.869	Hydrophilic surface: 131.515

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.