MMsINC Database Search


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MMsINC code: MMs00577597

Type: Neutral
Formula: C₁₃H₁₃N₃O₃

SMILES:

o1nc(C(=O)NCc2ccccc2)c(N)c1C(=O)C

InChI:

InChI=1/C13H13N3O3/c1-8(17)12-10(14)11(16-19-12)13(18)15-7-9-5-3-2-4-6-9/h2-6H,7,14H2,1H3,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9634 kcal/mol

Physical Properties
Molecular Weight: 259.265 g/mol	logS: -2.28425	SlogP: 1.6558	Reactive groups: 0

Topological Properties
Globularity: 0.0511778	Sterimol/B1: 2.19315	Sterimol/B2: 3.61716	Sterimol/B3: 3.61865
Sterimol/B4: 6.00419	Sterimol/L: 16.0383

Surface and Volume Properties
Accessible surface: 492.877	Positive charged surface: 292.119	Negative charged surface: 200.758	Volume: 238
Hydrophobic surface: 331.434	Hydrophilic surface: 161.443

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.