MMsINC Database Search


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MMsINC code: MMs00100424

Type: Neutral
Formula: C₁₈H₁₅N₃O₂

SMILES:

O1c2cc(ccc2OC1)\C=N\c1nc2c(n1CC=C)cccc2

InChI:

InChI=1/C18H15N3O2/c1-2-9-21-15-6-4-3-5-14(15)20-18(21)19-11-13-7-8-16-17(10-13)23-12-22-16/h2-8,10-11H,1,9,12H2/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.903 kcal/mol

Physical Properties
Molecular Weight: 305.337 g/mol	logS: -4.6764	SlogP: 3.968	Reactive groups: 0

Topological Properties
Globularity: 0.0223942	Sterimol/B1: 2.097	Sterimol/B2: 2.41198	Sterimol/B3: 3.60911
Sterimol/B4: 8.62926	Sterimol/L: 17.6339

Surface and Volume Properties
Accessible surface: 556.577	Positive charged surface: 346.158	Negative charged surface: 210.418	Volume: 295.25
Hydrophobic surface: 400.676	Hydrophilic surface: 155.901

Pharmacophoric Properties
Hydrogen bond donors: 0	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.