MMsINC Database Search


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

MMsINC code: MMs01770044

Type: Neutral
Formula: C₁₆H₁₁Cl₂N₅O

SMILES:

Clc1cc(cc(Cl)c1)-c1n[nH]c(c1)C(=O)N\N=C\c1cccnc1

InChI:

InChI=1/C16H11Cl2N5O/c17-12-4-11(5-13(18)6-12)14-7-15(22-21-14)16(24)23-20-9-10-2-1-3-19-8-10/h1-9H,(H,21,22)(H,23,24)/b20-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1372 kcal/mol

Physical Properties
Molecular Weight: 360.204 g/mol	logS: -4.73273	SlogP: 3.5424	Reactive groups: 0

Topological Properties
Globularity: 2.65267e-07	Sterimol/B1: 2.09829	Sterimol/B2: 2.1017	Sterimol/B3: 3.90813
Sterimol/B4: 5.49646	Sterimol/L: 20.1664

Surface and Volume Properties
Accessible surface: 596.189	Positive charged surface: 283.252	Negative charged surface: 312.937	Volume: 309.375
Hydrophobic surface: 445.372	Hydrophilic surface: 150.817

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs01770045
IBS-ZINC01469580