MMsINC Database Search


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MMsINC code: MMs02521389

Type: Neutral
Formula: C₁₇H₁₇N₃O₃

SMILES:

Oc1ccc(cc1)-c1nc2n(C=CC=C2)c1NCC(OCC)=O

InChI:

InChI=1/C17H17N3O3/c1-2-23-15(22)11-18-17-16(12-6-8-13(21)9-7-12)19-14-5-3-4-10-20(14)17/h3-10,18,21H,2,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.559 kcal/mol

Physical Properties
Molecular Weight: 311.341 g/mol	logS: -3.49205	SlogP: 2.7282	Reactive groups: 1

Topological Properties
Globularity: 0.0315343	Sterimol/B1: 2.6297	Sterimol/B2: 3.07071	Sterimol/B3: 3.6812
Sterimol/B4: 9.31055	Sterimol/L: 15.3949

Surface and Volume Properties
Accessible surface: 566.819	Positive charged surface: 344.736	Negative charged surface: 222.083	Volume: 292.375
Hydrophobic surface: 429.145	Hydrophilic surface: 137.674

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.