MMsINC Database Search


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MMsINC code: MMs01901139

Type: Neutral
Formula: C₂₃H₁₅N₃O₃

SMILES:

Oc1ccccc1N1C(=Nc2c(cccc2)C1=O)\C=C/1\c2c(NC\1=O)cccc2

InChI:

InChI=1/C23H15N3O3/c27-20-12-6-5-11-19(20)26-21(24-18-10-4-2-8-15(18)23(26)29)13-16-14-7-1-3-9-17(14)25-22(16)28/h1-13,27H,(H,25,28)/b16-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.514 kcal/mol

Physical Properties
Molecular Weight: 381.391 g/mol	logS: -6.18161	SlogP: 4.1183	Reactive groups: 0

Topological Properties
Globularity: 0.0713096	Sterimol/B1: 3.49257	Sterimol/B2: 3.86831	Sterimol/B3: 4.05427
Sterimol/B4: 9.875	Sterimol/L: 15.9294

Surface and Volume Properties
Accessible surface: 598.833	Positive charged surface: 338.022	Negative charged surface: 260.811	Volume: 350.375
Hydrophobic surface: 472.16	Hydrophilic surface: 126.673

Pharmacophoric Properties
Hydrogen bond donors: 2	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.