MMsINC Database Search


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MMsINC code: MMs00131635

Type: Neutral
Formula: C₁₇H₁₉N₃O₂

SMILES:

O=C(NCc1cccnc1)c1ccc(NC(=O)C(C)C)cc1

InChI:

InChI=1/C17H19N3O2/c1-12(2)16(21)20-15-7-5-14(6-8-15)17(22)19-11-13-4-3-9-18-10-13/h3-10,12H,11H2,1-2H3,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.427 kcal/mol

Physical Properties
Molecular Weight: 297.358 g/mol	logS: -2.65376	SlogP: 2.8725	Reactive groups: 0

Topological Properties
Globularity: 0.0431332	Sterimol/B1: 2.6439	Sterimol/B2: 2.74134	Sterimol/B3: 4.5338
Sterimol/B4: 7.20969	Sterimol/L: 16.938

Surface and Volume Properties
Accessible surface: 582.384	Positive charged surface: 383.732	Negative charged surface: 198.651	Volume: 295.875
Hydrophobic surface: 443.161	Hydrophilic surface: 139.223

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.