MMsINC Database Search


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MMsINC code: MMs00078196

Type: Neutral
Formula: C₁₉H₁₅N₃O₂

SMILES:

o1nc(nc1Cn1cc(c2c1cccc2)C=O)-c1ccc(cc1)C

InChI:

InChI=1/C19H15N3O2/c1-13-6-8-14(9-7-13)19-20-18(24-21-19)11-22-10-15(12-23)16-4-2-3-5-17(16)22/h2-10,12H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3561 kcal/mol

Physical Properties
Molecular Weight: 317.348 g/mol	logS: -5.61557	SlogP: 4.12692	Reactive groups: 1

Topological Properties
Globularity: 0.0810893	Sterimol/B1: 2.78523	Sterimol/B2: 5.17768	Sterimol/B3: 5.29039
Sterimol/B4: 5.41176	Sterimol/L: 16.5579

Surface and Volume Properties
Accessible surface: 574.332	Positive charged surface: 312.147	Negative charged surface: 256.303	Volume: 303.5
Hydrophobic surface: 441.91	Hydrophilic surface: 132.422

Pharmacophoric Properties
Hydrogen bond donors: 0	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.