MMsINC Database Search


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MMsINC code: MMs02299891

Type: Neutral
Formula: C₁₂H₁₀ClNO

SMILES:

Clc1ccc(cc1)C=1NC(=O)C=C(C=1)C

InChI:

InChI=1/C12H10ClNO/c1-8-6-11(14-12(15)7-8)9-2-4-10(13)5-3-9/h2-7H,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5978 kcal/mol

Physical Properties
Molecular Weight: 219.671 g/mol	logS: -3.82173	SlogP: 2.757	Reactive groups: 0

Topological Properties
Globularity: 0.00759145	Sterimol/B1: 2.10151	Sterimol/B2: 2.51188	Sterimol/B3: 2.54385
Sterimol/B4: 6.36155	Sterimol/L: 13.5846

Surface and Volume Properties
Accessible surface: 414.244	Positive charged surface: 184.478	Negative charged surface: 229.767	Volume: 202.625
Hydrophobic surface: 347.175	Hydrophilic surface: 67.069

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.