MMsINC Database Search


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

MMsINC code: MMs00383745

Type: Neutral
Formula: C₁₆H₁₁Cl₂N₃O

SMILES:

Clc1cc(\C=N/Nc2c3c(ncc2)cc(Cl)cc3)c(O)cc1

InChI:

InChI=1/C16H11Cl2N3O/c17-11-2-4-16(22)10(7-11)9-20-21-14-5-6-19-15-8-12(18)1-3-13(14)15/h1-9,22H,(H,19,21)/b20-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.424 kcal/mol

Physical Properties
Molecular Weight: 332.19 g/mol	logS: -4.70208	SlogP: 4.6932	Reactive groups: 0

Topological Properties
Globularity: 0.0421819	Sterimol/B1: 2.5145	Sterimol/B2: 3.20848	Sterimol/B3: 4.42864
Sterimol/B4: 7.20845	Sterimol/L: 14.1624

Surface and Volume Properties
Accessible surface: 528.667	Positive charged surface: 255.382	Negative charged surface: 267.592	Volume: 285.625
Hydrophobic surface: 427.278	Hydrophilic surface: 101.389

Pharmacophoric Properties
Hydrogen bond donors: 2	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.