MMsINC Database Search


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MMsINC code: MMs03851715

Type: Neutral
Formula: C₂₀H₁₅N₃O₂

SMILES:

O\1N=C(C)C(=O)/C/1=C/c1cn(nc1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C20H15N3O2/c1-14-20(24)18(25-22-14)12-16-13-23(17-10-6-3-7-11-17)21-19(16)15-8-4-2-5-9-15/h2-13H,1H3/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.408 kcal/mol

Physical Properties
Molecular Weight: 329.359 g/mol	logS: -5.84556	SlogP: 3.8554	Reactive groups: 1

Topological Properties
Globularity: 0.0452145	Sterimol/B1: 2.55245	Sterimol/B2: 2.55739	Sterimol/B3: 3.97048
Sterimol/B4: 11.4475	Sterimol/L: 15.0218

Surface and Volume Properties
Accessible surface: 585.558	Positive charged surface: 297.39	Negative charged surface: 288.168	Volume: 316
Hydrophobic surface: 505.847	Hydrophilic surface: 79.711

Pharmacophoric Properties
Hydrogen bond donors: 0	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.