MMsINC Database Search


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MMsINC code: MMs02212681

Type: Neutral
Formula: C₁₃H₁₃N₃O₃

SMILES:

O(C(=O)Nc1[nH]c2cc(ccc2n1)C(=O)C1CC1)C

InChI:

InChI=1/C13H13N3O3/c1-19-13(18)16-12-14-9-5-4-8(6-10(9)15-12)11(17)7-2-3-7/h4-7H,2-3H2,1H3,(H2,14,15,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.7743 kcal/mol

Physical Properties
Molecular Weight: 259.265 g/mol	logS: -3.299	SlogP: 2.3339	Reactive groups: 0

Topological Properties
Globularity: 0.0153187	Sterimol/B1: 2.67077	Sterimol/B2: 2.74178	Sterimol/B3: 2.83184
Sterimol/B4: 5.79964	Sterimol/L: 17.1996

Surface and Volume Properties
Accessible surface: 495.363	Positive charged surface: 324.384	Negative charged surface: 170.979	Volume: 238.25
Hydrophobic surface: 297.636	Hydrophilic surface: 197.727

Pharmacophoric Properties
Hydrogen bond donors: 3	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.