MMsINC Database Search


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

MMsINC code: MMs02136644

Type: Neutral
Formula: C₁₃H₈Cl₂N₂O

SMILES:

Clc1cncc(Cl)c1Oc1ccc(cc1)CC#N

InChI:

InChI=1/C13H8Cl2N2O/c14-11-7-17-8-12(15)13(11)18-10-3-1-9(2-4-10)5-6-16/h1-4,7-8H,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4394 kcal/mol

Physical Properties
Molecular Weight: 279.126 g/mol	logS: -3.79043	SlogP: 4.24675	Reactive groups: 0

Topological Properties
Globularity: 0.135884	Sterimol/B1: 3.30071	Sterimol/B2: 3.97008	Sterimol/B3: 4.17135
Sterimol/B4: 5.21888	Sterimol/L: 13.1189

Surface and Volume Properties
Accessible surface: 471.203	Positive charged surface: 230.462	Negative charged surface: 240.741	Volume: 239
Hydrophobic surface: 376.202	Hydrophilic surface: 95.001

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.