MMsINC Database Search


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MMsINC code: MMs01232077

Type: Neutral
Formula: C₁₇H₁₇N₃O

SMILES:

O=C(Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2)C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1694 kcal/mol

Physical Properties
Molecular Weight: 279.343 g/mol	logS: -5.10323	SlogP: 3.8244	Reactive groups: 0

Topological Properties
Globularity: 0.0204477	Sterimol/B1: 2.53743	Sterimol/B2: 2.96368	Sterimol/B3: 4.10841
Sterimol/B4: 5.43612	Sterimol/L: 18.128

Surface and Volume Properties
Accessible surface: 546.223	Positive charged surface: 327.848	Negative charged surface: 218.375	Volume: 280
Hydrophobic surface: 436.221	Hydrophilic surface: 110.002

Pharmacophoric Properties
Hydrogen bond donors: 3	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.