MMsINC Database Search


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

MMsINC code: MMs03309768

Type: Neutral
Formula: C₈H₉ClN₄O₂

SMILES:

Clc1ccc(NC(=O)NNC(=O)N)cc1

InChI:

InChI=1/C8H9ClN4O2/c9-5-1-3-6(4-2-5)11-8(15)13-12-7(10)14/h1-4H,(H3,10,12,14)(H2,11,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.4039 kcal/mol

Physical Properties
Molecular Weight: 228.639 g/mol	logS: -2.39418	SlogP: 1.0448	Reactive groups: 0

Topological Properties
Globularity: 0.014668	Sterimol/B1: 2.14797	Sterimol/B2: 2.57922	Sterimol/B3: 2.87951
Sterimol/B4: 4.76161	Sterimol/L: 15.0132

Surface and Volume Properties
Accessible surface: 413.127	Positive charged surface: 200.098	Negative charged surface: 213.03	Volume: 185.125
Hydrophobic surface: 214.602	Hydrophilic surface: 198.525

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.