MMsINC Database Search


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

MMsINC code: MMs03305337

Type: Neutral
Formula: C₁₉H₁₇ClN₄O

SMILES:

Clc1ccc(cc1)C=1N2C=C(C=CC2N(ON=1)c1ncc(cc1)C)C

InChI:

InChI=1/C19H17ClN4O/c1-13-3-9-17(21-11-13)24-18-10-4-14(2)12-23(18)19(22-25-24)15-5-7-16(20)8-6-15/h3-12,18H,1-2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.111 kcal/mol

Physical Properties
Molecular Weight: 352.825 g/mol	logS: -4.17093	SlogP: 4.25852	Reactive groups: 0

Topological Properties
Globularity: 0.0538048	Sterimol/B1: 3.1857	Sterimol/B2: 3.87745	Sterimol/B3: 4.11476
Sterimol/B4: 6.81184	Sterimol/L: 18.2591

Surface and Volume Properties
Accessible surface: 596.657	Positive charged surface: 324.984	Negative charged surface: 271.673	Volume: 327.375
Hydrophobic surface: 550.911	Hydrophilic surface: 45.746

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.