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MMsINC code: MMs03257864

Type: Neutral
Formula: C₁₈H₁₅N₃O₂

SMILES:

O1c2c(C=C(C1=N)c1[nH]c3c(n1)cccc3)cccc2OCC

InChI:

InChI=1/C18H15N3O2/c1-2-22-15-9-5-6-11-10-12(17(19)23-16(11)15)18-20-13-7-3-4-8-14(13)21-18/h3-10,19H,2H2,1H3,(H,20,21)/b19-17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0196 kcal/mol

Physical Properties
Molecular Weight: 305.337 g/mol	logS: -5.37836	SlogP: 3.87187	Reactive groups: 0

Topological Properties
Globularity: 0.00761678	Sterimol/B1: 2.13458	Sterimol/B2: 2.44602	Sterimol/B3: 2.96298
Sterimol/B4: 7.22333	Sterimol/L: 17.9587

Surface and Volume Properties
Accessible surface: 558.767	Positive charged surface: 350.178	Negative charged surface: 208.589	Volume: 291.25
Hydrophobic surface: 435.268	Hydrophilic surface: 123.499

Pharmacophoric Properties
Hydrogen bond donors: 3	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.