MMsINC Database Search


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

MMsINC code: MMs00687123

Type: Neutral
Formula: C₁₉H₁₄ClN₃O₂

SMILES:

Clc1ccccc1NC(=O)c1cc(NC(=O)c2cccnc2)ccc1

InChI:

InChI=1/C19H14ClN3O2/c20-16-8-1-2-9-17(16)23-18(24)13-5-3-7-15(11-13)22-19(25)14-6-4-10-21-12-14/h1-12H,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.884 kcal/mol

Physical Properties
Molecular Weight: 351.793 g/mol	logS: -4.80101	SlogP: 4.2396	Reactive groups: 0

Topological Properties
Globularity: 0.0188333	Sterimol/B1: 2.097	Sterimol/B2: 2.40528	Sterimol/B3: 4.36175
Sterimol/B4: 8.17346	Sterimol/L: 18.7333

Surface and Volume Properties
Accessible surface: 591.114	Positive charged surface: 312.749	Negative charged surface: 278.365	Volume: 317.375
Hydrophobic surface: 506.15	Hydrophilic surface: 84.964

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.