MMsINC Database Search


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MMsINC code: MMs00772570

Type: Neutral
Formula: C₁₇H₁₅N₃O

SMILES:

Oc1ccccc1\C=N\c1nc2c(n1CC=C)cccc2

InChI:

InChI=1/C17H15N3O/c1-2-11-20-15-9-5-4-8-14(15)19-17(20)18-12-13-7-3-6-10-16(13)21/h2-10,12,21H,1,11H2/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.06 kcal/mol

Physical Properties
Molecular Weight: 277.327 g/mol	logS: -4.35935	SlogP: 3.9449	Reactive groups: 0

Topological Properties
Globularity: 0.0257316	Sterimol/B1: 2.097	Sterimol/B2: 2.40038	Sterimol/B3: 3.63606
Sterimol/B4: 8.40503	Sterimol/L: 15.9508

Surface and Volume Properties
Accessible surface: 517.575	Positive charged surface: 306.99	Negative charged surface: 210.585	Volume: 279.25
Hydrophobic surface: 401.959	Hydrophilic surface: 115.616

Pharmacophoric Properties
Hydrogen bond donors: 1	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.