MMsINC Database Search


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MMsINC code: MMs01297863

Type: Neutral
Formula: C₁₅H₁₇N₃O₃

SMILES:

O=C1NNC(=O)c2c1c(NC(=O)C1CCCCC1)ccc2

InChI:

InChI=1/C15H17N3O3/c19-13(9-5-2-1-3-6-9)16-11-8-4-7-10-12(11)15(21)18-17-14(10)20/h4,7-9H,1-3,5-6H2,(H,16,19)(H,17,20)(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6418 kcal/mol

Physical Properties
Molecular Weight: 287.319 g/mol	logS: -3.99451	SlogP: 1.5936	Reactive groups: 0

Topological Properties
Globularity: 0.0513287	Sterimol/B1: 2.55076	Sterimol/B2: 3.04603	Sterimol/B3: 3.85283
Sterimol/B4: 7.12256	Sterimol/L: 15.4108

Surface and Volume Properties
Accessible surface: 495.276	Positive charged surface: 335.29	Negative charged surface: 159.987	Volume: 262.375
Hydrophobic surface: 324.395	Hydrophilic surface: 170.881

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.