MMsINC Database Search


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MMsINC code: MMs00126497

Type: Neutral
Formula: C₁₇H₁₅N₃O₃

SMILES:

OC=1c2c(N(C)C(=O)C=1C(=O)Nc1ccc(N)cc1)cccc2

InChI:

InChI=1/C17H15N3O3/c1-20-13-5-3-2-4-12(13)15(21)14(17(20)23)16(22)19-11-8-6-10(18)7-9-11/h2-9,21H,18H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4808 kcal/mol

Physical Properties
Molecular Weight: 309.325 g/mol	logS: -3.51018	SlogP: 2.153	Reactive groups: 0

Topological Properties
Globularity: 0.00969674	Sterimol/B1: 2.25007	Sterimol/B2: 2.33726	Sterimol/B3: 2.94425
Sterimol/B4: 7.37836	Sterimol/L: 17.0852

Surface and Volume Properties
Accessible surface: 523.172	Positive charged surface: 327.392	Negative charged surface: 195.78	Volume: 282.25
Hydrophobic surface: 369.054	Hydrophilic surface: 154.118

Pharmacophoric Properties
Hydrogen bond donors: 3	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.