MMsINC Database Search


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MMsINC code: MMs01128937

Type: Neutral
Formula: C₁₇H₁₇N₃O₂

SMILES:

o1cccc1CNC(=O)c1c(n(nc1C)-c1ccccc1)C

InChI:

InChI=1/C17H17N3O2/c1-12-16(17(21)18-11-15-9-6-10-22-15)13(2)20(19-12)14-7-4-3-5-8-14/h3-10H,11H2,1-2H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9475 kcal/mol

Physical Properties
Molecular Weight: 295.342 g/mol	logS: -3.83117	SlogP: 3.27854	Reactive groups: 0

Topological Properties
Globularity: 0.106832	Sterimol/B1: 2.35444	Sterimol/B2: 4.19209	Sterimol/B3: 4.23655
Sterimol/B4: 7.83764	Sterimol/L: 16.529

Surface and Volume Properties
Accessible surface: 566.608	Positive charged surface: 303.978	Negative charged surface: 262.631	Volume: 291.125
Hydrophobic surface: 492.225	Hydrophilic surface: 74.383

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.