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MMsINC code: MMs01902508

Type: Neutral
Formula: C₁₇H₁₁ClN₂O₂

SMILES:

Clc1cc(nc2c1cccc2)\C=N\c1cc(ccc1)C(O)=O

InChI:

InChI=1/C17H11ClN2O2/c18-15-9-13(20-16-7-2-1-6-14(15)16)10-19-12-5-3-4-11(8-12)17(21)22/h1-10H,(H,21,22)/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.803 kcal/mol

Physical Properties
Molecular Weight: 310.74 g/mol	logS: -4.75477	SlogP: 4.337	Reactive groups: 0

Topological Properties
Globularity: 0.0240989	Sterimol/B1: 2.88705	Sterimol/B2: 3.33193	Sterimol/B3: 3.44761
Sterimol/B4: 6.03351	Sterimol/L: 17.048

Surface and Volume Properties
Accessible surface: 539.478	Positive charged surface: 262.028	Negative charged surface: 271.914	Volume: 278.75
Hydrophobic surface: 400.464	Hydrophilic surface: 139.014

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

MMs01902509
IBS-ZINC04862882