MMsINC Database Search


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MMsINC code: MMs03134252

Type: Neutral
Formula: C₁₇H₁₇N₃O

SMILES:

Oc1ccccc1\C=N\c1nc2c(n1C(C)C)cccc2

InChI:

InChI=1/C17H17N3O/c1-12(2)20-15-9-5-4-8-14(15)19-17(20)18-11-13-7-3-6-10-16(13)21/h3-12,21H,1-2H3/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3859 kcal/mol

Physical Properties
Molecular Weight: 279.343 g/mol	logS: -4.51754	SlogP: 4.1689	Reactive groups: 0

Topological Properties
Globularity: 0.0408911	Sterimol/B1: 2.37921	Sterimol/B2: 2.56543	Sterimol/B3: 4.86954
Sterimol/B4: 7.39542	Sterimol/L: 15.9518

Surface and Volume Properties
Accessible surface: 515.631	Positive charged surface: 317.325	Negative charged surface: 198.306	Volume: 283.375
Hydrophobic surface: 419.889	Hydrophilic surface: 95.742

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.