MMsINC Database Search


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MMsINC code: MMs00304840

Type: Neutral
Formula: C₁₅H₁₅N₃O₃

SMILES:

O(C)c1cc(NC(=O)C(=O)NCc2ccncc2)ccc1

InChI:

InChI=1/C15H15N3O3/c1-21-13-4-2-3-12(9-13)18-15(20)14(19)17-10-11-5-7-16-8-6-11/h2-9H,10H2,1H3,(H,17,19)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5536 kcal/mol

Physical Properties
Molecular Weight: 285.303 g/mol	logS: -2.31968	SlogP: 1.6115	Reactive groups: 0

Topological Properties
Globularity: 0.0405772	Sterimol/B1: 2.56238	Sterimol/B2: 3.48505	Sterimol/B3: 3.93703
Sterimol/B4: 7.01745	Sterimol/L: 16.187

Surface and Volume Properties
Accessible surface: 540.943	Positive charged surface: 376.567	Negative charged surface: 164.376	Volume: 267.875
Hydrophobic surface: 412.29	Hydrophilic surface: 128.653

Pharmacophoric Properties
Hydrogen bond donors: 2	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.