MMsINC Database Search


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MMsINC code: MMs01276872

Type: Neutral
Formula: C₁₅H₁₇N₃O₄

SMILES:

O(C(=O)CCCc1c2c([nH]c1)cccc2)CC(=O)NC(=O)N

InChI:

InChI=1/C15H17N3O4/c16-15(21)18-13(19)9-22-14(20)7-3-4-10-8-17-12-6-2-1-5-11(10)12/h1-2,5-6,8,17H,3-4,7,9H2,(H3,16,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.7714 kcal/mol

Physical Properties
Molecular Weight: 303.318 g/mol	logS: -2.70876	SlogP: 1.22867	Reactive groups: 1

Topological Properties
Globularity: 0.036179	Sterimol/B1: 2.4736	Sterimol/B2: 2.88108	Sterimol/B3: 3.49325
Sterimol/B4: 6.83073	Sterimol/L: 19.415

Surface and Volume Properties
Accessible surface: 573.704	Positive charged surface: 363.641	Negative charged surface: 205.344	Volume: 280.5
Hydrophobic surface: 319.384	Hydrophilic surface: 254.32

Pharmacophoric Properties
Hydrogen bond donors: 3	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.