MMsINC Database Search


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MMsINC code: MMs00280620

Type: Neutral
Formula: C₁₆H₁₇N₃O₃

SMILES:

O(CC)c1ccc(NC(=O)C(=O)NCc2cccnc2)cc1

InChI:

InChI=1/C16H17N3O3/c1-2-22-14-7-5-13(6-8-14)19-16(21)15(20)18-11-12-4-3-9-17-10-12/h3-10H,2,11H2,1H3,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6811 kcal/mol

Physical Properties
Molecular Weight: 299.33 g/mol	logS: -2.64689	SlogP: 2.0016	Reactive groups: 0

Topological Properties
Globularity: 0.0302077	Sterimol/B1: 2.86699	Sterimol/B2: 3.46705	Sterimol/B3: 3.94033
Sterimol/B4: 5.34684	Sterimol/L: 19.789

Surface and Volume Properties
Accessible surface: 576.647	Positive charged surface: 389.426	Negative charged surface: 187.221	Volume: 286.125
Hydrophobic surface: 426.756	Hydrophilic surface: 149.891

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.