MMsINC Database Search


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MMsINC code: MMs01313181

Type: Neutral
Formula: C₂₀H₁₅N₃O₂

SMILES:

OC(=O)c1c2c(nc(c1)-c1ccccc1)n(nc2C)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.875 kcal/mol

Physical Properties
Molecular Weight: 329.359 g/mol	logS: -6.04236	SlogP: 4.09412	Reactive groups: 0

Topological Properties
Globularity: 0.0264767	Sterimol/B1: 2.55147	Sterimol/B2: 2.61819	Sterimol/B3: 2.92224
Sterimol/B4: 9.7864	Sterimol/L: 14.5806

Surface and Volume Properties
Accessible surface: 562.06	Positive charged surface: 296.324	Negative charged surface: 254.76	Volume: 312
Hydrophobic surface: 462.156	Hydrophilic surface: 99.904

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs01313182
ENAMINE-ZINC03220743