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MMsINC code: MMs01011359

Type: Ionized
Formula: C₂₀H₁₃ClN₃O₂-

SMILES:

Clc1cc(ccc1)-c1nc2n[nH]c(c2c(c1)C(=O)[O-])-c1ccc(cc1)C

InChI:

InChI=1/C20H14ClN3O2/c1-11-5-7-12(8-6-11)18-17-15(20(25)26)10-16(22-19(17)24-23-18)13-3-2-4-14(21)9-13/h2-10H,1H3,(H,25,26)(H,22,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3486 kcal/mol

Physical Properties
Molecular Weight: 362.796 g/mol	logS: -7.87494	SlogP: 3.61722	Reactive groups: 0

Topological Properties
Globularity: 0.0295025	Sterimol/B1: 2.99204	Sterimol/B2: 3.78848	Sterimol/B3: 4.08137
Sterimol/B4: 5.51365	Sterimol/L: 18.3527

Surface and Volume Properties
Accessible surface: 593.888	Positive charged surface: 267.413	Negative charged surface: 318.565	Volume: 324.125
Hydrophobic surface: 439.404	Hydrophilic surface: 154.484

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

search links for this molecule:

Parent related molecule:

MMs01011358
CHEMDIV-ZINC06748956