MMsINC Database Search


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

MMsINC code: MMs03132632

Type: Neutral
Formula: C₁₅H₁₂ClN₃O

SMILES:

Clc1nc(Nc2ccc(OC)cc2)c2c(n1)cccc2

InChI:

InChI=1/C15H12ClN3O/c1-20-11-8-6-10(7-9-11)17-14-12-4-2-3-5-13(12)18-15(16)19-14/h2-9H,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3197 kcal/mol

Physical Properties
Molecular Weight: 285.734 g/mol	logS: -5.45241	SlogP: 4.0354	Reactive groups: 1

Topological Properties
Globularity: 0.0183545	Sterimol/B1: 2.62736	Sterimol/B2: 3.05212	Sterimol/B3: 3.96438
Sterimol/B4: 6.31225	Sterimol/L: 16.3646

Surface and Volume Properties
Accessible surface: 496.82	Positive charged surface: 269.255	Negative charged surface: 223.267	Volume: 258.25
Hydrophobic surface: 434.96	Hydrophilic surface: 61.86

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.