MMsINC Database Search


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

MMsINC code: MMs01739313

Type: Neutral
Formula: C₁₀H₉ClN₄O

SMILES:

Clc1ccc(NC(=O)Cn2ncnc2)cc1

InChI:

InChI=1/C10H9ClN4O/c11-8-1-3-9(4-2-8)14-10(16)5-15-7-12-6-13-15/h1-4,6-7H,5H2,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4997 kcal/mol

Physical Properties
Molecular Weight: 236.662 g/mol	logS: -2.60811	SlogP: 1.8366	Reactive groups: 0

Topological Properties
Globularity: 0.0314793	Sterimol/B1: 2.70171	Sterimol/B2: 3.16659	Sterimol/B3: 3.17093
Sterimol/B4: 4.67936	Sterimol/L: 14.3879

Surface and Volume Properties
Accessible surface: 439.916	Positive charged surface: 257.193	Negative charged surface: 182.723	Volume: 206.625
Hydrophobic surface: 327.04	Hydrophilic surface: 112.876

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.