MMsINC Database Search


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MMsINC code: MMs02391412

Type: Neutral
Formula: C₁₄H₁₀ClNO

SMILES:

Clc1ccc(cc1)\C=C/C(=O)c1ccncc1

InChI:

InChI=1/C14H10ClNO/c15-13-4-1-11(2-5-13)3-6-14(17)12-7-9-16-10-8-12/h1-10H/b6-3-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2252 kcal/mol

Physical Properties
Molecular Weight: 243.693 g/mol	logS: -3.43966	SlogP: 3.6311	Reactive groups: 1

Topological Properties
Globularity: 0.0473133	Sterimol/B1: 2.097	Sterimol/B2: 3.63262	Sterimol/B3: 4.16814
Sterimol/B4: 4.74374	Sterimol/L: 13.8284

Surface and Volume Properties
Accessible surface: 448.422	Positive charged surface: 239.792	Negative charged surface: 208.63	Volume: 227
Hydrophobic surface: 419.304	Hydrophilic surface: 29.118

Pharmacophoric Properties
Hydrogen bond donors: 0	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.