MMsINC Database Search


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MMsINC code: MMs01524155

Type: Neutral
Formula: C₁₉H₁₇N₃O₃

SMILES:

O=C1NC(=Nc2c1cccc2)CCC(=O)Nc1cc(ccc1)C(=O)C

InChI:

InChI=1/C19H17N3O3/c1-12(23)13-5-4-6-14(11-13)20-18(24)10-9-17-21-16-8-3-2-7-15(16)19(25)22-17/h2-8,11H,9-10H2,1H3,(H,20,24)(H,21,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8978 kcal/mol

Physical Properties
Molecular Weight: 335.363 g/mol	logS: -4.26399	SlogP: 3.0815	Reactive groups: 0

Topological Properties
Globularity: 0.0169199	Sterimol/B1: 2.43391	Sterimol/B2: 3.21722	Sterimol/B3: 3.63754
Sterimol/B4: 6.12987	Sterimol/L: 19.0562

Surface and Volume Properties
Accessible surface: 601.351	Positive charged surface: 359.104	Negative charged surface: 242.246	Volume: 315.375
Hydrophobic surface: 438.622	Hydrophilic surface: 162.729

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.