MMsINC Database Search


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MMsINC code: MMs02239326

Type: Neutral
Formula: C₁₆H₁₁ClN₂O₂

SMILES:

Clc1nc(ccc1)-c1nc2c(cccc2)c(C(O)=O)c1C

InChI:

InChI=1/C16H11ClN2O2/c1-9-14(16(20)21)10-5-2-3-6-11(10)19-15(9)12-7-4-8-13(17)18-12/h2-8H,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0596 kcal/mol

Physical Properties
Molecular Weight: 298.729 g/mol	logS: -4.25468	SlogP: 3.95682	Reactive groups: 0

Topological Properties
Globularity: 0.0264123	Sterimol/B1: 2.92068	Sterimol/B2: 3.12627	Sterimol/B3: 3.3582
Sterimol/B4: 7.13495	Sterimol/L: 14.1677

Surface and Volume Properties
Accessible surface: 495.606	Positive charged surface: 228.106	Negative charged surface: 261.66	Volume: 262.25
Hydrophobic surface: 380.474	Hydrophilic surface: 115.132

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02239327
NCID-ZINC01582185