MMsINC Database Search


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MMsINC code: MMs03455477

Type: Neutral
Formula: C₁₀H₉ClN₂O₂

SMILES:

Clc1ccc(cc1)C=C(C(=O)N)C(=O)N

InChI:

InChI=1/C10H9ClN2O2/c11-7-3-1-6(2-4-7)5-8(9(12)14)10(13)15/h1-5H,(H2,12,14)(H2,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4885 kcal/mol

Physical Properties
Molecular Weight: 224.647 g/mol	logS: -3.16526	SlogP: 0.694	Reactive groups: 1

Topological Properties
Globularity: 0.100759	Sterimol/B1: 2.44163	Sterimol/B2: 3.01122	Sterimol/B3: 3.30337
Sterimol/B4: 5.10626	Sterimol/L: 13.3238

Surface and Volume Properties
Accessible surface: 407.233	Positive charged surface: 197.18	Negative charged surface: 210.053	Volume: 193.375
Hydrophobic surface: 223.664	Hydrophilic surface: 183.569

Pharmacophoric Properties
Hydrogen bond donors: 2	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.