MMsINC Database Search


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

MMsINC code: MMs00761459

Type: Neutral
Formula: C₂₀H₁₅ClN₄O

SMILES:

Clc1cc(ccc1)C(=O)Nc1cc2nn(nc2cc1C)-c1ccccc1

InChI:

InChI=1/C20H15ClN4O/c1-13-10-18-19(24-25(23-18)16-8-3-2-4-9-16)12-17(13)22-20(26)14-6-5-7-15(21)11-14/h2-12H,1H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.016 kcal/mol

Physical Properties
Molecular Weight: 362.82 g/mol	logS: -5.73928	SlogP: 4.63462	Reactive groups: 0

Topological Properties
Globularity: 0.00790368	Sterimol/B1: 2.28379	Sterimol/B2: 2.35277	Sterimol/B3: 3.47308
Sterimol/B4: 8.14243	Sterimol/L: 19.4331

Surface and Volume Properties
Accessible surface: 616.604	Positive charged surface: 285.782	Negative charged surface: 330.823	Volume: 331.5
Hydrophobic surface: 541.62	Hydrophilic surface: 74.984

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.