MMsINC Database Search


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

MMsINC code: MMs03299537

Type: Neutral
Formula: C₂₁H₁₆ClN₃O

SMILES:

Clc1cc(\C=N\c2cc(ccc2C)-c2[nH]c3c(n2)cccc3)c(O)cc1

InChI:

InChI=1/C21H16ClN3O/c1-13-6-7-14(21-24-17-4-2-3-5-18(17)25-21)11-19(13)23-12-15-10-16(22)8-9-20(15)26/h2-12,26H,1H3,(H,24,25)/b23-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.685 kcal/mol

Physical Properties
Molecular Weight: 361.832 g/mol	logS: -6.94779	SlogP: 5.64792	Reactive groups: 0

Topological Properties
Globularity: 0.0307232	Sterimol/B1: 2.34336	Sterimol/B2: 3.51445	Sterimol/B3: 3.73663
Sterimol/B4: 9.8761	Sterimol/L: 17.8776

Surface and Volume Properties
Accessible surface: 624.392	Positive charged surface: 334.964	Negative charged surface: 289.428	Volume: 339.375
Hydrophobic surface: 547.246	Hydrophilic surface: 77.146

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.