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MMsINC code: MMs00958226

Type: Neutral
Formula: C₁₆H₁₂ClN₃O₃

SMILES:

Clc1cc2c([nH]c(C(O)=O)c2CC(=O)Nc2cccnc2)cc1

InChI:

InChI=1/C16H12ClN3O3/c17-9-3-4-13-11(6-9)12(15(20-13)16(22)23)7-14(21)19-10-2-1-5-18-8-10/h1-6,8,20H,7H2,(H,19,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4411 kcal/mol

Physical Properties
Molecular Weight: 329.743 g/mol	logS: -3.30471	SlogP: 3.09567	Reactive groups: 0

Topological Properties
Globularity: 0.123208	Sterimol/B1: 2.42241	Sterimol/B2: 5.29436	Sterimol/B3: 6.09789
Sterimol/B4: 6.50453	Sterimol/L: 14.5899

Surface and Volume Properties
Accessible surface: 546.401	Positive charged surface: 308.378	Negative charged surface: 235.032	Volume: 283
Hydrophobic surface: 381.496	Hydrophilic surface: 164.905

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00958227
CHEMDIV-ZINC04821567