MMsINC Database Search


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MMsINC code: MMs00075622

Type: Neutral
Formula: C₁₇H₁₇N₃O

SMILES:

O=C(Nc1cc2nc(n(c2cc1)C)C)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4232 kcal/mol

Physical Properties
Molecular Weight: 279.343 g/mol	logS: -4.13479	SlogP: 3.80164	Reactive groups: 0

Topological Properties
Globularity: 0.0145525	Sterimol/B1: 2.45781	Sterimol/B2: 2.93206	Sterimol/B3: 4.08335
Sterimol/B4: 4.42573	Sterimol/L: 17.5119

Surface and Volume Properties
Accessible surface: 542.01	Positive charged surface: 337.717	Negative charged surface: 204.293	Volume: 278.875
Hydrophobic surface: 480.003	Hydrophilic surface: 62.007

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.