MMsINC Database Search


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MMsINC code: MMs01669451

Type: Neutral
Formula: C₁₀H₁₀ClNO

SMILES:

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

InChI:

InChI=1/C10H10ClNO/c1-8(12-13)2-3-9-4-6-10(11)7-5-9/h2-7,13H,1H3/b3-2+,12-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3708 kcal/mol

Physical Properties
Molecular Weight: 195.649 g/mol	logS: -2.75248	SlogP: 3.2033	Reactive groups: 0

Topological Properties
Globularity: 0.00705908	Sterimol/B1: 2.10255	Sterimol/B2: 2.5122	Sterimol/B3: 2.60415
Sterimol/B4: 5.06346	Sterimol/L: 13.7905

Surface and Volume Properties
Accessible surface: 405.34	Positive charged surface: 190.413	Negative charged surface: 214.927	Volume: 186.125
Hydrophobic surface: 330.119	Hydrophilic surface: 75.221

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.