MMsINC Database Search


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MMsINC code: MMs00322364

Type: Neutral
Formula: C₁₆H₁₇N₃O₃

SMILES:

O=C(C(=O)N)c1c2c(n(c1)CC(=O)N1CCCC1)cccc2

InChI:

InChI=1/C16H17N3O3/c17-16(22)15(21)12-9-19(13-6-2-1-5-11(12)13)10-14(20)18-7-3-4-8-18/h1-2,5-6,9H,3-4,7-8,10H2,(H2,17,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5265 kcal/mol

Physical Properties
Molecular Weight: 299.33 g/mol	logS: -2.77122	SlogP: 1.1981	Reactive groups: 0

Topological Properties
Globularity: 0.0618163	Sterimol/B1: 2.69056	Sterimol/B2: 3.24054	Sterimol/B3: 3.51651
Sterimol/B4: 8.94954	Sterimol/L: 14.8229

Surface and Volume Properties
Accessible surface: 533.599	Positive charged surface: 344.31	Negative charged surface: 183.446	Volume: 282.375
Hydrophobic surface: 364.683	Hydrophilic surface: 168.916

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.