MMsINC Database Search


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MMsINC code: MMs02909369

Type: Neutral
Formula: C₁₃H₁₀Cl₂N₂O

SMILES:

Clc1cc(ccc1Cl)\C=C(/C(=O)NCC=C)\C#N

InChI:

InChI=1/C13H10Cl2N2O/c1-2-5-17-13(18)10(8-16)6-9-3-4-11(14)12(15)7-9/h2-4,6-7H,1,5H2,(H,17,18)/b10-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2499 kcal/mol

Physical Properties
Molecular Weight: 281.142 g/mol	logS: -4.3886	SlogP: 3.20258	Reactive groups: 0

Topological Properties
Globularity: 0.023447	Sterimol/B1: 2.47148	Sterimol/B2: 3.35686	Sterimol/B3: 4.38642
Sterimol/B4: 4.59662	Sterimol/L: 16.5571

Surface and Volume Properties
Accessible surface: 496.937	Positive charged surface: 206.24	Negative charged surface: 290.697	Volume: 248.375
Hydrophobic surface: 341.007	Hydrophilic surface: 155.93

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.