MMsINC Database Search


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MMsINC code: MMs00328970

Type: Neutral
Formula: C₁₀H₆ClNO₂

SMILES:

Clc1cc2c(nccc2C(O)=O)cc1

InChI:

InChI=1/C10H6ClNO2/c11-6-1-2-9-8(5-6)7(10(13)14)3-4-12-9/h1-5H,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2111 kcal/mol

Physical Properties
Molecular Weight: 207.616 g/mol	logS: -2.67711	SlogP: 2.5864	Reactive groups: 0

Topological Properties
Globularity: 0.000309251	Sterimol/B1: 2.097	Sterimol/B2: 2.12553	Sterimol/B3: 4.75142
Sterimol/B4: 4.93574	Sterimol/L: 10.6951

Surface and Volume Properties
Accessible surface: 367.629	Positive charged surface: 178.557	Negative charged surface: 183.537	Volume: 173.75
Hydrophobic surface: 257.939	Hydrophilic surface: 109.69

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00328971
ASINEX-ZINC04384319