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MMsINC code: MMs02488909

Type: Neutral
Formula: C₂₁H₁₄ClN₃O₂

SMILES:

Clc1ccc(N2/C(/Nc3c(cccc3)C2=O)=C\C(=O)c2ccncc2)cc1

InChI:

InChI=1/C21H14ClN3O2/c22-15-5-7-16(8-6-15)25-20(13-19(26)14-9-11-23-12-10-14)24-18-4-2-1-3-17(18)21(25)27/h1-13,24H/b20-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.418 kcal/mol

Physical Properties
Molecular Weight: 375.815 g/mol	logS: -5.39691	SlogP: 4.5316	Reactive groups: 1

Topological Properties
Globularity: 0.0811863	Sterimol/B1: 2.81456	Sterimol/B2: 4.38291	Sterimol/B3: 4.39216
Sterimol/B4: 9.41329	Sterimol/L: 15.0139

Surface and Volume Properties
Accessible surface: 604.255	Positive charged surface: 323.741	Negative charged surface: 280.515	Volume: 341.25
Hydrophobic surface: 522.023	Hydrophilic surface: 82.232

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02488910
NCID-ZINC05721846