MMsINC Database Search


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MMsINC code: MMs02697456

Type: Neutral
Formula: C₁₅H₁₇N₃O₂

SMILES:

O(CC(=O)Nc1nc(cc(n1)C)C)c1cc(ccc1)C

InChI:

InChI=1/C15H17N3O2/c1-10-5-4-6-13(7-10)20-9-14(19)18-15-16-11(2)8-12(3)17-15/h4-8H,9H2,1-3H3,(H,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2382 kcal/mol

Physical Properties
Molecular Weight: 271.32 g/mol	logS: -4.03699	SlogP: 2.41936	Reactive groups: 0

Topological Properties
Globularity: 0.00780577	Sterimol/B1: 2.51235	Sterimol/B2: 2.51549	Sterimol/B3: 3.30563
Sterimol/B4: 5.89552	Sterimol/L: 17.5636

Surface and Volume Properties
Accessible surface: 551.392	Positive charged surface: 355.19	Negative charged surface: 196.202	Volume: 270.25
Hydrophobic surface: 464.721	Hydrophilic surface: 86.671

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.