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MMsINC code: MMs01011468

Type: Neutral
Formula: C₂₁H₁₄ClN₃O₄

SMILES:

Clc1ccc(cc1)-c1[nH]nc2nc(cc(c12)C(O)=O)-c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C21H14ClN3O4/c1-29-21(28)13-4-2-11(3-5-13)16-10-15(20(26)27)17-18(24-25-19(17)23-16)12-6-8-14(22)9-7-12/h2-10H,1H3,(H,26,27)(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.886 kcal/mol

Physical Properties
Molecular Weight: 407.813 g/mol	logS: -7.5223	SlogP: 4.4301	Reactive groups: 0

Topological Properties
Globularity: 0.0149171	Sterimol/B1: 2.87931	Sterimol/B2: 3.25577	Sterimol/B3: 3.87318
Sterimol/B4: 6.0387	Sterimol/L: 20.8242

Surface and Volume Properties
Accessible surface: 631.69	Positive charged surface: 334.537	Negative charged surface: 287.288	Volume: 351.75
Hydrophobic surface: 437.079	Hydrophilic surface: 194.611

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs01011469
CHEMDIV-ZINC06749011