MMsINC Database Search


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MMsINC code: MMs01732481

Type: Neutral
Formula: C₁₇H₁₇N₃O

SMILES:

O=C(Nc1cc(ccc1)-c1nc2n(c1)C=CC=C2C)CC

InChI:

InChI=1/C17H17N3O/c1-3-16(21)18-14-8-4-7-13(10-14)15-11-20-9-5-6-12(2)17(20)19-15/h4-11H,3H2,1-2H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4872 kcal/mol

Physical Properties
Molecular Weight: 279.343 g/mol	logS: -3.43907	SlogP: 3.7862	Reactive groups: 0

Topological Properties
Globularity: 0.0154495	Sterimol/B1: 2.43148	Sterimol/B2: 2.56346	Sterimol/B3: 3.21764
Sterimol/B4: 9.00116	Sterimol/L: 15.3502

Surface and Volume Properties
Accessible surface: 551.325	Positive charged surface: 338.986	Negative charged surface: 212.339	Volume: 279.625
Hydrophobic surface: 462.442	Hydrophilic surface: 88.883

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.