MMsINC Database Search


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MMsINC code: MMs00874471

Type: Neutral
Formula: C₁₉H₁₅N₃O₃

SMILES:

o1nc(nc1CCCN1C(=O)c2c(cccc2)C1=O)-c1ccccc1

InChI:

InChI=1/C19H15N3O3/c23-18-14-9-4-5-10-15(14)19(24)22(18)12-6-11-16-20-17(21-25-16)13-7-2-1-3-8-13/h1-5,7-10H,6,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6042 kcal/mol

Physical Properties
Molecular Weight: 333.347 g/mol	logS: -5.76472	SlogP: 2.96537	Reactive groups: 0

Topological Properties
Globularity: 0.0656163	Sterimol/B1: 2.81689	Sterimol/B2: 3.62	Sterimol/B3: 4.12356
Sterimol/B4: 6.44493	Sterimol/L: 18.3339

Surface and Volume Properties
Accessible surface: 599.799	Positive charged surface: 331.456	Negative charged surface: 268.343	Volume: 309.125
Hydrophobic surface: 475.401	Hydrophilic surface: 124.398

Pharmacophoric Properties
Hydrogen bond donors: 0	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.