MMsINC Database Search


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MMsINC code: MMs00339069

Type: Neutral
Formula: C₂₁H₁₅N₃O₂

SMILES:

o1c2c(nc1-c1ccncc1)cc(NC(=O)\C=C/c1ccccc1)cc2

InChI:

InChI=1/C21H15N3O2/c25-20(9-6-15-4-2-1-3-5-15)23-17-7-8-19-18(14-17)24-21(26-19)16-10-12-22-13-11-16/h1-14H,(H,23,25)/b9-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7433 kcal/mol

Physical Properties
Molecular Weight: 341.37 g/mol	logS: -5.91822	SlogP: 4.5417	Reactive groups: 0

Topological Properties
Globularity: 0.0605609	Sterimol/B1: 2.60732	Sterimol/B2: 3.02357	Sterimol/B3: 4.48391
Sterimol/B4: 8.55708	Sterimol/L: 16.8883

Surface and Volume Properties
Accessible surface: 606.494	Positive charged surface: 383.273	Negative charged surface: 223.221	Volume: 326
Hydrophobic surface: 528.095	Hydrophilic surface: 78.399

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.