MMsINC Database Search


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MMsINC code: MMs00093987

Type: Neutral
Formula: C₁₉H₁₇N₃O₃

SMILES:

OC=1c2c3N(CCCc3ccc2)C(=O)C=1C(=O)NCc1ncccc1

InChI:

InChI=1/C19H17N3O3/c23-17-14-8-3-5-12-6-4-10-22(16(12)14)19(25)15(17)18(24)21-11-13-7-1-2-9-20-13/h1-3,5,7-9,23H,4,6,10-11H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4919 kcal/mol

Physical Properties
Molecular Weight: 335.363 g/mol	logS: -3.01376	SlogP: 2.22627	Reactive groups: 0

Topological Properties
Globularity: 0.0796593	Sterimol/B1: 2.39882	Sterimol/B2: 3.51808	Sterimol/B3: 5.97028
Sterimol/B4: 6.27326	Sterimol/L: 16.1604

Surface and Volume Properties
Accessible surface: 577.711	Positive charged surface: 373.015	Negative charged surface: 204.696	Volume: 309.875
Hydrophobic surface: 456.487	Hydrophilic surface: 121.224

Pharmacophoric Properties
Hydrogen bond donors: 2	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.