MMsINC Database Search


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MMsINC code: MMs01338849

Type: Neutral
Formula: C₁₃H₁₁Cl₂N₃O

SMILES:

Clc1cc(cc(Cl)c1)C(=O)N(CCC#N)CCC#N

InChI:

InChI=1/C13H11Cl2N3O/c14-11-7-10(8-12(15)9-11)13(19)18(5-1-3-16)6-2-4-17/h7-9H,1-2,5-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2149 kcal/mol

Physical Properties
Molecular Weight: 296.157 g/mol	logS: -3.41218	SlogP: 3.26297	Reactive groups: 0

Topological Properties
Globularity: 0.0783613	Sterimol/B1: 2.74515	Sterimol/B2: 3.54832	Sterimol/B3: 5.74402
Sterimol/B4: 5.83919	Sterimol/L: 14.0602

Surface and Volume Properties
Accessible surface: 495.73	Positive charged surface: 213.946	Negative charged surface: 281.784	Volume: 257.75
Hydrophobic surface: 317.054	Hydrophilic surface: 178.676

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

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Ions/Tautomers related molecules: no related molecules available.