MMsINC Database Search


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

MMsINC code: MMs03347177

Type: Neutral
Formula: C₁₆H₁₃ClN₄O₂

SMILES:

Clc1cc(NC(=O)NNC(=O)c2c3c([nH]c2)cccc3)ccc1

InChI:

InChI=1/C16H13ClN4O2/c17-10-4-3-5-11(8-10)19-16(23)21-20-15(22)13-9-18-14-7-2-1-6-12(13)14/h1-9,18H,(H,20,22)(H2,19,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0996 kcal/mol

Physical Properties
Molecular Weight: 328.759 g/mol	logS: -4.50477	SlogP: 3.2878	Reactive groups: 0

Topological Properties
Globularity: 0.00790129	Sterimol/B1: 2.82412	Sterimol/B2: 2.91977	Sterimol/B3: 3.16794
Sterimol/B4: 6.14345	Sterimol/L: 18.335

Surface and Volume Properties
Accessible surface: 568.819	Positive charged surface: 261.193	Negative charged surface: 301.782	Volume: 287.375
Hydrophobic surface: 406.785	Hydrophilic surface: 162.034

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 2	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.