MMsINC Database Search


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

MMsINC code: MMs01011486

Type: Neutral
Formula: C₂₁H₁₆ClN₃O₃

SMILES:

Clc1ccc(cc1)-c1[nH]nc2nc(cc(c12)C(O)=O)-c1ccc(OCC)cc1

InChI:

InChI=1/C21H16ClN3O3/c1-2-28-15-9-5-12(6-10-15)17-11-16(21(26)27)18-19(24-25-20(18)23-17)13-3-7-14(22)8-4-13/h3-11H,2H2,1H3,(H,26,27)(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.361 kcal/mol

Physical Properties
Molecular Weight: 393.83 g/mol	logS: -7.51816	SlogP: 5.0422	Reactive groups: 0

Topological Properties
Globularity: 0.0160834	Sterimol/B1: 2.9453	Sterimol/B2: 3.20667	Sterimol/B3: 4.20214
Sterimol/B4: 5.72297	Sterimol/L: 20.7129

Surface and Volume Properties
Accessible surface: 634.465	Positive charged surface: 337.785	Negative charged surface: 286.52	Volume: 350.625
Hydrophobic surface: 444.156	Hydrophilic surface: 190.309

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs01011487
CHEMDIV-ZINC06749020