MMsINC Database Search


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

MMsINC code: MMs02552160

Type: Neutral
Formula: C₁₅H₁₂ClN₃O₂

SMILES:

Clc1ccc(cc1)-c1nc2n(nc(c2c(c1)C(O)=O)C)C

InChI:

InChI=1/C15H12ClN3O2/c1-8-13-11(15(20)21)7-12(17-14(13)19(2)18-8)9-3-5-10(16)6-4-9/h3-7H,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6754 kcal/mol

Physical Properties
Molecular Weight: 301.733 g/mol	logS: -4.95279	SlogP: 3.65452	Reactive groups: 0

Topological Properties
Globularity: 0.0128081	Sterimol/B1: 2.515	Sterimol/B2: 2.63606	Sterimol/B3: 5.15112
Sterimol/B4: 6.25104	Sterimol/L: 15.6598

Surface and Volume Properties
Accessible surface: 509.393	Positive charged surface: 274.454	Negative charged surface: 223.962	Volume: 266.75
Hydrophobic surface: 401.249	Hydrophilic surface: 108.144

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02552161
OAKWOOD-ZINC04294509