MMsINC Database Search


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MMsINC code: MMs02979612

Type: Neutral
Formula: C₁₅H₁₅N₃O₃

SMILES:

OCCNC(=O)c1ccccc1NC(=O)c1ccncc1

InChI:

InChI=1/C15H15N3O3/c19-10-9-17-15(21)12-3-1-2-4-13(12)18-14(20)11-5-7-16-8-6-11/h1-8,19H,9-10H2,(H,17,21)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9242 kcal/mol

Physical Properties
Molecular Weight: 285.303 g/mol	logS: -2.04032	SlogP: 1.056	Reactive groups: 0

Topological Properties
Globularity: 0.0217019	Sterimol/B1: 2.61324	Sterimol/B2: 2.80031	Sterimol/B3: 2.83561
Sterimol/B4: 8.56654	Sterimol/L: 15.877

Surface and Volume Properties
Accessible surface: 527.387	Positive charged surface: 362.989	Negative charged surface: 164.398	Volume: 267
Hydrophobic surface: 399.826	Hydrophilic surface: 127.561

Pharmacophoric Properties
Hydrogen bond donors: 3	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.