MMsINC Database Search


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MMsINC code: MMs00429387

Type: Ionized
Formula: C₁₃H₉ClN₃O₂-

SMILES:

Clc1ccc(cc1)-c1nn(cc1C(=O)[O-])CCC#N

InChI:

InChI=1/C13H10ClN3O2/c14-10-4-2-9(3-5-10)12-11(13(18)19)8-17(16-12)7-1-6-15/h2-5,8H,1,7H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.0892 kcal/mol

Physical Properties
Molecular Weight: 274.687 g/mol	logS: -3.33354	SlogP: 1.74708	Reactive groups: 0

Topological Properties
Globularity: 0.0841511	Sterimol/B1: 2.23864	Sterimol/B2: 2.90889	Sterimol/B3: 4.17456
Sterimol/B4: 7.02368	Sterimol/L: 15.7164

Surface and Volume Properties
Accessible surface: 488.109	Positive charged surface: 225.431	Negative charged surface: 262.678	Volume: 243.625
Hydrophobic surface: 298.217	Hydrophilic surface: 189.892

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00429386
ASINEX-ZINC05000364