MMsINC Database Search


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MMsINC code: MMs01320154

Type: Tautomer
Formula: C₁₇H₁₉N₅O₃

SMILES:

O1c2cc(NC(=O)CN3CCN(CC3)c3ncccn3)ccc2OC1

InChI:

InChI=1/C17H19N5O3/c23-16(20-13-2-3-14-15(10-13)25-12-24-14)11-21-6-8-22(9-7-21)17-18-4-1-5-19-17/h1-5,10H,6-9,11-12H2,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.142 kcal/mol

Physical Properties
Molecular Weight: 341.371 g/mol	logS: -2.81515	SlogP: 0.966	Reactive groups: 0

Topological Properties
Globularity: 0.0515674	Sterimol/B1: 3.31795	Sterimol/B2: 3.53734	Sterimol/B3: 3.55453
Sterimol/B4: 6.08387	Sterimol/L: 18.1165

Surface and Volume Properties
Accessible surface: 599.899	Positive charged surface: 473.632	Negative charged surface: 126.267	Volume: 312.875
Hydrophobic surface: 467.516	Hydrophilic surface: 132.383

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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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Parent related molecule:

MMs01320153
ENAMINE-ZINC03233055