MMsINC Database Search


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MMsINC code: MMs00160518

Type: Neutral
Formula: C₁₅H₁₅N₃O₂

SMILES:

O=C(Nc1ccc(NC(=O)CC)cc1)c1cccnc1

InChI:

InChI=1/C15H15N3O2/c1-2-14(19)17-12-5-7-13(8-6-12)18-15(20)11-4-3-9-16-10-11/h3-10H,2H2,1H3,(H,17,19)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2648 kcal/mol

Physical Properties
Molecular Weight: 269.304 g/mol	logS: -2.50795	SlogP: 2.6824	Reactive groups: 0

Topological Properties
Globularity: 0.0188072	Sterimol/B1: 2.46343	Sterimol/B2: 2.53923	Sterimol/B3: 3.349
Sterimol/B4: 5.53367	Sterimol/L: 18.4918

Surface and Volume Properties
Accessible surface: 517.685	Positive charged surface: 344.471	Negative charged surface: 173.214	Volume: 259.125
Hydrophobic surface: 396.596	Hydrophilic surface: 121.089

Pharmacophoric Properties
Hydrogen bond donors: 2	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.