MMsINC Database Search


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MMsINC code: MMs03315180

Type: Neutral
Formula: C₁₇H₁₅N₃O₃

SMILES:

O=C1N(CCC(=O)Nc2ncccc2C)C(=O)c2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0792 kcal/mol

Physical Properties
Molecular Weight: 309.325 g/mol	logS: -3.02667	SlogP: 2.01482	Reactive groups: 0

Topological Properties
Globularity: 0.0485633	Sterimol/B1: 2.01785	Sterimol/B2: 3.99633	Sterimol/B3: 3.9986
Sterimol/B4: 6.71108	Sterimol/L: 17.8821

Surface and Volume Properties
Accessible surface: 556.083	Positive charged surface: 334.975	Negative charged surface: 221.108	Volume: 287
Hydrophobic surface: 429.743	Hydrophilic surface: 126.34

Pharmacophoric Properties
Hydrogen bond donors: 1	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.