MMsINC Database Search


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

MMsINC code: MMs01953145

Type: Neutral
Formula: C₁₉H₁₃ClN₄O₂

SMILES:

Clc1ncccc1C(=O)NCc1ccc(cc1)-c1oc2cccnc2n1

InChI:

InChI=1/C19H13ClN4O2/c20-16-14(3-1-9-21-16)18(25)23-11-12-5-7-13(8-6-12)19-24-17-15(26-19)4-2-10-22-17/h1-10H,11H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6987 kcal/mol

Physical Properties
Molecular Weight: 364.792 g/mol	logS: -6.85347	SlogP: 4.1346	Reactive groups: 0

Topological Properties
Globularity: 0.0446435	Sterimol/B1: 2.49506	Sterimol/B2: 3.6353	Sterimol/B3: 3.81559
Sterimol/B4: 6.66792	Sterimol/L: 19.3729

Surface and Volume Properties
Accessible surface: 616.129	Positive charged surface: 348.911	Negative charged surface: 267.218	Volume: 325.125
Hydrophobic surface: 493.945	Hydrophilic surface: 122.184

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.