MMsINC Database Search


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

MMsINC code: MMs01661219

Type: Neutral
Formula: C₁₈H₁₃Cl₂N₅O

SMILES:

Clc1ccc(Cl)cc1C(=O)Nc1n(nc(c1)C)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C18H13Cl2N5O/c1-10-8-16(23-17(26)12-9-11(19)6-7-13(12)20)25(24-10)18-21-14-4-2-3-5-15(14)22-18/h2-9H,1H3,(H,21,22)(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4675 kcal/mol

Physical Properties
Molecular Weight: 386.242 g/mol	logS: -6.62345	SlogP: 4.61612	Reactive groups: 0

Topological Properties
Globularity: 0.00341597	Sterimol/B1: 1.969	Sterimol/B2: 2.09938	Sterimol/B3: 2.51196
Sterimol/B4: 11.9724	Sterimol/L: 15.6749

Surface and Volume Properties
Accessible surface: 603.608	Positive charged surface: 272.296	Negative charged surface: 331.312	Volume: 328.125
Hydrophobic surface: 535.213	Hydrophilic surface: 68.395

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.