MMsINC Database Search


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MMsINC code: MMs00381944

Type: Neutral
Formula: C₂₁H₁₅N₃O

SMILES:

O=C(\C(=C/c1cccnc1)\c1[nH]c2c(n1)cccc2)c1ccccc1

InChI:

InChI=1/C21H15N3O/c25-20(16-8-2-1-3-9-16)17(13-15-7-6-12-22-14-15)21-23-18-10-4-5-11-19(18)24-21/h1-14H,(H,23,24)/b17-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.182 kcal/mol

Physical Properties
Molecular Weight: 325.371 g/mol	logS: -4.73438	SlogP: 4.3814	Reactive groups: 1

Topological Properties
Globularity: 0.157026	Sterimol/B1: 2.8809	Sterimol/B2: 5.23418	Sterimol/B3: 5.46703
Sterimol/B4: 6.56768	Sterimol/L: 14.2721

Surface and Volume Properties
Accessible surface: 564.785	Positive charged surface: 324.215	Negative charged surface: 240.569	Volume: 316
Hydrophobic surface: 489.708	Hydrophilic surface: 75.077

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: no related molecules available.