MMsINC Database Search


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

MMsINC code: MMs01973925

Type: Neutral
Formula: C₁₀H₈ClN₃O

SMILES:

Clc1ccc(NC=2NC(=O)C=CN=2)cc1

InChI:

InChI=1/C10H8ClN3O/c11-7-1-3-8(4-2-7)13-10-12-6-5-9(15)14-10/h1-6H,(H2,12,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.7695 kcal/mol

Physical Properties
Molecular Weight: 221.647 g/mol	logS: -3.06597	SlogP: 1.7514	Reactive groups: 0

Topological Properties
Globularity: 0.0294607	Sterimol/B1: 2.27582	Sterimol/B2: 2.51358	Sterimol/B3: 2.99696
Sterimol/B4: 5.28784	Sterimol/L: 13.6206

Surface and Volume Properties
Accessible surface: 408.798	Positive charged surface: 211.986	Negative charged surface: 196.812	Volume: 192.625
Hydrophobic surface: 295.131	Hydrophilic surface: 113.667

Pharmacophoric Properties
Hydrogen bond donors: 2	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.