MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02796718

Type: Neutral
Formula: C₂₁H₁₃ClN₄O₂

SMILES:

Clc1ccc(NC(=O)Nc2ccc(Oc3c(cccc3C#N)C#N)cc2)cc1

InChI:

InChI=1/C21H13ClN4O2/c22-16-4-6-17(7-5-16)25-21(27)26-18-8-10-19(11-9-18)28-20-14(12-23)2-1-3-15(20)13-24/h1-11H,(H2,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0391 kcal/mol

Physical Properties
Molecular Weight: 388.814 g/mol	logS: -6.47091	SlogP: 5.51967	Reactive groups: 0

Topological Properties
Globularity: 0.0451323	Sterimol/B1: 2.51905	Sterimol/B2: 5.10897	Sterimol/B3: 5.16049
Sterimol/B4: 5.27264	Sterimol/L: 19.9057

Surface and Volume Properties
Accessible surface: 648.742	Positive charged surface: 304.043	Negative charged surface: 344.699	Volume: 348.125
Hydrophobic surface: 452.201	Hydrophilic surface: 196.541

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.