MMsINC Database Search


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MMsINC code: MMs01067522

Type: Neutral
Formula: C₁₇H₁₇N₃O

SMILES:

O=C(Nc1c(n(nc1C)C)C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C17H17N3O/c1-11-16(12(2)20(3)19-11)18-17(21)15-9-8-13-6-4-5-7-14(13)10-15/h4-10H,1-3H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5358 kcal/mol

Physical Properties
Molecular Weight: 279.343 g/mol	logS: -4.18958	SlogP: 3.80164	Reactive groups: 0

Topological Properties
Globularity: 0.0502669	Sterimol/B1: 2.13924	Sterimol/B2: 2.1612	Sterimol/B3: 4.20401
Sterimol/B4: 6.85018	Sterimol/L: 16.6783

Surface and Volume Properties
Accessible surface: 527.653	Positive charged surface: 322.135	Negative charged surface: 194.712	Volume: 280.25
Hydrophobic surface: 476.061	Hydrophilic surface: 51.592

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.