MMsINC Database Search


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MMsINC code: MMs00074947

Type: Neutral
Formula: C₁₄H₉ClN₂O₂

SMILES:

Clc1ccccc1-c1oc(cc1)\C=C(\C(=O)N)/C#N

InChI:

InChI=1/C14H9ClN2O2/c15-12-4-2-1-3-11(12)13-6-5-10(19-13)7-9(8-16)14(17)18/h1-7H,(H2,17,18)/b9-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3973 kcal/mol

Physical Properties
Molecular Weight: 272.691 g/mol	logS: -5.41082	SlogP: 2.99228	Reactive groups: 1

Topological Properties
Globularity: 0.0410173	Sterimol/B1: 2.12528	Sterimol/B2: 4.08809	Sterimol/B3: 4.74305
Sterimol/B4: 4.95967	Sterimol/L: 14.4007

Surface and Volume Properties
Accessible surface: 469.991	Positive charged surface: 230.221	Negative charged surface: 239.77	Volume: 242.625
Hydrophobic surface: 318.519	Hydrophilic surface: 151.472

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.