MMsINC Database Search


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MMsINC code: MMs00601596

Type: Neutral
Formula: C₁₉H₁₃N₃O₃

SMILES:

O=C1N(CC(=O)Nc2c3ncccc3ccc2)C(=O)c2c1cccc2

InChI:

InChI=1/C19H13N3O3/c23-16(21-15-9-3-5-12-6-4-10-20-17(12)15)11-22-18(24)13-7-1-2-8-14(13)19(22)25/h1-10H,11H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0147 kcal/mol

Physical Properties
Molecular Weight: 331.331 g/mol	logS: -4.5197	SlogP: 2.4695	Reactive groups: 0

Topological Properties
Globularity: 0.052172	Sterimol/B1: 3.91159	Sterimol/B2: 4.0951	Sterimol/B3: 4.19018
Sterimol/B4: 5.31379	Sterimol/L: 17.6051

Surface and Volume Properties
Accessible surface: 569.413	Positive charged surface: 322.888	Negative charged surface: 241.057	Volume: 301.875
Hydrophobic surface: 436.974	Hydrophilic surface: 132.439

Pharmacophoric Properties
Hydrogen bond donors: 1	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.