MMsINC Database Search


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MMsINC code: MMs01745050

Type: Neutral
Formula: C₂₀H₁₅N₃O

SMILES:

O(c1cc(ccc1)C)c1nc(nc2c1cccc2)-c1ccncc1

InChI:

InChI=1/C20H15N3O/c1-14-5-4-6-16(13-14)24-20-17-7-2-3-8-18(17)22-19(23-20)15-9-11-21-12-10-15/h2-13H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1176 kcal/mol

Physical Properties
Molecular Weight: 313.36 g/mol	logS: -6.12983	SlogP: 4.79252	Reactive groups: 0

Topological Properties
Globularity: 0.0950225	Sterimol/B1: 2.45479	Sterimol/B2: 4.88813	Sterimol/B3: 5.73992
Sterimol/B4: 8.07247	Sterimol/L: 14.1339

Surface and Volume Properties
Accessible surface: 564.103	Positive charged surface: 348.535	Negative charged surface: 204.845	Volume: 309.875
Hydrophobic surface: 520.279	Hydrophilic surface: 43.824

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.