MMsINC Database Search


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MMsINC code: MMs00372107

Type: Neutral
Formula: C₁₉H₁₃N₃O₃

SMILES:

O=C1c2c(cccc2NC(=O)c2n(ncc2)C)C(=O)c2c1cccc2

InChI:

InChI=1/C19H13N3O3/c1-22-15(9-10-20-22)19(25)21-14-8-4-7-13-16(14)18(24)12-6-3-2-5-11(12)17(13)23/h2-10H,1H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9246 kcal/mol

Physical Properties
Molecular Weight: 331.331 g/mol	logS: -4.33796	SlogP: 2.807	Reactive groups: 0

Topological Properties
Globularity: 0.0228686	Sterimol/B1: 2.54518	Sterimol/B2: 3.19944	Sterimol/B3: 3.54385
Sterimol/B4: 8.32219	Sterimol/L: 15.8639

Surface and Volume Properties
Accessible surface: 534.717	Positive charged surface: 315.626	Negative charged surface: 219.091	Volume: 299
Hydrophobic surface: 424.41	Hydrophilic surface: 110.307

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.