MMsINC Database Search


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MMsINC code: MMs01226211

Type: Neutral
Formula: C₁₉H₁₃N₃O₃

SMILES:

O1c2c(C=C(c3nn(cc3\C=N\O)-c3ccccc3)C1=O)cccc2

InChI:

InChI=1/C19H13N3O3/c23-19-16(10-13-6-4-5-9-17(13)25-19)18-14(11-20-24)12-22(21-18)15-7-2-1-3-8-15/h1-12,24H/b20-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.227 kcal/mol

Physical Properties
Molecular Weight: 331.331 g/mol	logS: -4.67665	SlogP: 3.14	Reactive groups: 0

Topological Properties
Globularity: 0.0336877	Sterimol/B1: 2.88646	Sterimol/B2: 3.45197	Sterimol/B3: 4.40841
Sterimol/B4: 6.67045	Sterimol/L: 17.3974

Surface and Volume Properties
Accessible surface: 568.397	Positive charged surface: 292.751	Negative charged surface: 275.646	Volume: 304.625
Hydrophobic surface: 406.578	Hydrophilic surface: 161.819

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.