MMsINC Database Search


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MMsINC code: MMs03293727

Type: Neutral
Formula: C₂₀H₁₅N₃O₃

SMILES:

O1c2cc(ccc2OC1)-c1cc(nc(N)c1C#N)-c1ccc(OC)cc1

InChI:

InChI=1/C20H15N3O3/c1-24-14-5-2-12(3-6-14)17-9-15(16(10-21)20(22)23-17)13-4-7-18-19(8-13)26-11-25-18/h2-9H,11H2,1H3,(H2,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.658 kcal/mol

Physical Properties
Molecular Weight: 345.358 g/mol	logS: -5.33685	SlogP: 3.60678	Reactive groups: 0

Topological Properties
Globularity: 0.0317983	Sterimol/B1: 1.969	Sterimol/B2: 2.9385	Sterimol/B3: 3.78634
Sterimol/B4: 8.70055	Sterimol/L: 17.8967

Surface and Volume Properties
Accessible surface: 594.131	Positive charged surface: 375.203	Negative charged surface: 209.147	Volume: 320
Hydrophobic surface: 390.668	Hydrophilic surface: 203.463

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.