MMsINC Database Search


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MMsINC code: MMs00076151

Type: Neutral
Formula: C₁₅H₁₃N₃O₃

SMILES:

O=C1N(CC(=O)n2cc(nc2C)C)C(=O)c2c1cccc2

InChI:

InChI=1/C15H13N3O3/c1-9-7-17(10(2)16-9)13(19)8-18-14(20)11-5-3-4-6-12(11)15(18)21/h3-7H,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9484 kcal/mol

Physical Properties
Molecular Weight: 283.287 g/mol	logS: -2.92029	SlogP: 1.43634	Reactive groups: 0

Topological Properties
Globularity: 0.0748361	Sterimol/B1: 2.42225	Sterimol/B2: 3.99606	Sterimol/B3: 3.99961
Sterimol/B4: 6.16389	Sterimol/L: 16.0545

Surface and Volume Properties
Accessible surface: 510.843	Positive charged surface: 290.175	Negative charged surface: 220.668	Volume: 260
Hydrophobic surface: 378.89	Hydrophilic surface: 131.953

Pharmacophoric Properties
Hydrogen bond donors: 0	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.