MMsINC Database Search


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MMsINC code: MMs01998517

Type: Neutral
Formula: C₁₅H₁₇N₃O₄

SMILES:

O(C)c1ccc(cc1)CC(=O)NC=1N(C)C(=O)N(C)C(=O)C=1

InChI:

InChI=1/C15H17N3O4/c1-17-12(9-14(20)18(2)15(17)21)16-13(19)8-10-4-6-11(22-3)7-5-10/h4-7,9H,8H2,1-3H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8294 kcal/mol

Physical Properties
Molecular Weight: 303.318 g/mol	logS: -2.60815	SlogP: 0.71907	Reactive groups: 0

Topological Properties
Globularity: 0.111142	Sterimol/B1: 2.39712	Sterimol/B2: 3.74071	Sterimol/B3: 4.67091
Sterimol/B4: 5.90708	Sterimol/L: 16.6398

Surface and Volume Properties
Accessible surface: 534.564	Positive charged surface: 389.417	Negative charged surface: 145.147	Volume: 279.5
Hydrophobic surface: 411.488	Hydrophilic surface: 123.076

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.