MMsINC Database Search


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MMsINC code: MMs01557972

Type: Neutral
Formula: C₁₅H₁₇N₃O₃

SMILES:

Oc1ccc(cc1)C1NC(=O)NC2=C1C(=O)N(C2)CCC

InChI:

InChI=1/C15H17N3O3/c1-2-7-18-8-11-12(14(18)20)13(17-15(21)16-11)9-3-5-10(19)6-4-9/h3-6,13,19H,2,7-8H2,1H3,(H2,16,17,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.3374 kcal/mol

Physical Properties
Molecular Weight: 287.319 g/mol	logS: -2.48448	SlogP: 1.3479	Reactive groups: 0

Topological Properties
Globularity: 0.139627	Sterimol/B1: 3.54507	Sterimol/B2: 3.82472	Sterimol/B3: 4.20179
Sterimol/B4: 7.65652	Sterimol/L: 12.8178

Surface and Volume Properties
Accessible surface: 512.623	Positive charged surface: 344.558	Negative charged surface: 168.065	Volume: 267.75
Hydrophobic surface: 307.159	Hydrophilic surface: 205.464

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.