MMsINC Database Search


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MMsINC code: MMs01231867

Type: Neutral
Formula: C₂₀H₁₅N₃O₂

SMILES:

Oc1cc(O)ccc1\C=N\c1ccccc1-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C20H15N3O2/c24-14-10-9-13(19(25)11-14)12-21-16-6-2-1-5-15(16)20-22-17-7-3-4-8-18(17)23-20/h1-12,24-25H,(H,22,23)/b21-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8613 kcal/mol

Physical Properties
Molecular Weight: 329.359 g/mol	logS: -5.69108	SlogP: 4.3917	Reactive groups: 0

Topological Properties
Globularity: 0.0500028	Sterimol/B1: 2.96187	Sterimol/B2: 3.27292	Sterimol/B3: 3.55131
Sterimol/B4: 10.7508	Sterimol/L: 14.3841

Surface and Volume Properties
Accessible surface: 568.1	Positive charged surface: 347.885	Negative charged surface: 220.215	Volume: 312.75
Hydrophobic surface: 454.196	Hydrophilic surface: 113.904

Pharmacophoric Properties
Hydrogen bond donors: 4	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.