MMsINC Database Search


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MMsINC code: MMs00590670

Type: Neutral
Formula: C₂₁H₁₅N₃O₂

SMILES:

o1c2cccnc2nc1-c1ccc(NC(=O)\C=C\c2ccccc2)cc1

InChI:

InChI=1/C21H15N3O2/c25-19(13-8-15-5-2-1-3-6-15)23-17-11-9-16(10-12-17)21-24-20-18(26-21)7-4-14-22-20/h1-14H,(H,23,25)/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6563 kcal/mol

Physical Properties
Molecular Weight: 341.37 g/mol	logS: -7.62784	SlogP: 4.5417	Reactive groups: 0

Topological Properties
Globularity: 0.00548247	Sterimol/B1: 2.44118	Sterimol/B2: 2.69772	Sterimol/B3: 3.94785
Sterimol/B4: 4.51885	Sterimol/L: 22.3251

Surface and Volume Properties
Accessible surface: 618.557	Positive charged surface: 346.331	Negative charged surface: 272.226	Volume: 324.875
Hydrophobic surface: 509.811	Hydrophilic surface: 108.746

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.