MMsINC Database Search


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

MMsINC code: MMs02108960

Type: Neutral
Formula: C₁₄H₉Cl₃N₄

SMILES:

Clc1cc(cc(Cl)c1)-c1nnnn1Cc1cc(Cl)ccc1

InChI:

InChI=1/C14H9Cl3N4/c15-11-3-1-2-9(4-11)8-21-14(18-19-20-21)10-5-12(16)7-13(17)6-10/h1-7H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5224 kcal/mol

Physical Properties
Molecular Weight: 339.613 g/mol	logS: -5.8859	SlogP: 4.615	Reactive groups: 0

Topological Properties
Globularity: 0.0827441	Sterimol/B1: 2.42007	Sterimol/B2: 4.70816	Sterimol/B3: 5.60842
Sterimol/B4: 5.66145	Sterimol/L: 15.7518

Surface and Volume Properties
Accessible surface: 530.139	Positive charged surface: 157.667	Negative charged surface: 338.427	Volume: 276
Hydrophobic surface: 492.154	Hydrophilic surface: 37.985

Pharmacophoric Properties
Hydrogen bond donors: 0	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.