MMsINC Database Search


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MMsINC code: MMs01018209

Type: Neutral
Formula: C₁₇H₁₇N₃O₂

SMILES:

O(CC)c1ccccc1NC(=O)n1ncc2c1cccc2C

InChI:

InChI=1/C17H17N3O2/c1-3-22-16-10-5-4-8-14(16)19-17(21)20-15-9-6-7-12(2)13(15)11-18-20/h4-11H,3H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.682 kcal/mol

Physical Properties
Molecular Weight: 295.342 g/mol	logS: -4.46551	SlogP: 3.82362	Reactive groups: 0

Topological Properties
Globularity: 0.0199234	Sterimol/B1: 1.969	Sterimol/B2: 2.36987	Sterimol/B3: 3.1772
Sterimol/B4: 8.70855	Sterimol/L: 15.3984

Surface and Volume Properties
Accessible surface: 564.651	Positive charged surface: 356.96	Negative charged surface: 202.233	Volume: 286.375
Hydrophobic surface: 486.508	Hydrophilic surface: 78.143

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.