MMsINC Database Search


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

MMsINC code: MMs00794574

Type: Neutral
Formula: C₁₅H₁₁Cl₂N₅O₂

SMILES:

Clc1cc(NC(=O)\N=C(/Nc2oc3c(n2)cccc3)\N)ccc1Cl

InChI:

InChI=1/C15H11Cl2N5O2/c16-9-6-5-8(7-10(9)17)19-14(23)21-13(18)22-15-20-11-3-1-2-4-12(11)24-15/h1-7H,(H4,18,19,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.7654 kcal/mol

Physical Properties
Molecular Weight: 364.192 g/mol	logS: -6.38167	SlogP: 4.0933	Reactive groups: 0

Topological Properties
Globularity: 0.00718036	Sterimol/B1: 2.47407	Sterimol/B2: 2.61229	Sterimol/B3: 3.4205
Sterimol/B4: 6.92012	Sterimol/L: 18.112

Surface and Volume Properties
Accessible surface: 579.35	Positive charged surface: 291.354	Negative charged surface: 287.996	Volume: 297.625
Hydrophobic surface: 405.765	Hydrophilic surface: 173.585

Pharmacophoric Properties
Hydrogen bond donors: 3	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.