MMsINC Database Search


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MMsINC code: MMs03285507

Type: Neutral
Formula: C₂₀H₁₅N₃O

SMILES:

O=C(n1nnc2c1cccc2)Cc1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C20H15N3O/c24-20(23-19-9-5-4-8-18(19)21-22-23)14-15-10-12-17(13-11-15)16-6-2-1-3-7-16/h1-13H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0792 kcal/mol

Physical Properties
Molecular Weight: 313.36 g/mol	logS: -5.69373	SlogP: 3.98117	Reactive groups: 0

Topological Properties
Globularity: 0.0585522	Sterimol/B1: 3.62593	Sterimol/B2: 3.6288	Sterimol/B3: 3.75679
Sterimol/B4: 5.04052	Sterimol/L: 18.6659

Surface and Volume Properties
Accessible surface: 567.318	Positive charged surface: 268.208	Negative charged surface: 288.038	Volume: 303.25
Hydrophobic surface: 487.493	Hydrophilic surface: 79.825

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.