MMsINC Database Search


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MMsINC code: MMs02612873

Type: Neutral
Formula: C₂₀H₁₅N₃O₅

SMILES:

O1c2c(ccc(Oc3nc(OC)cc(OC)n3)c2)C(=CC1=O)c1ccncc1

InChI:

InChI=1/C20H15N3O5/c1-25-17-11-18(26-2)23-20(22-17)27-13-3-4-14-15(12-5-7-21-8-6-12)10-19(24)28-16(14)9-13/h3-11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2086 kcal/mol

Physical Properties
Molecular Weight: 377.356 g/mol	logS: -5.30094	SlogP: 2.84909	Reactive groups: 0

Topological Properties
Globularity: 0.117037	Sterimol/B1: 2.35627	Sterimol/B2: 2.80632	Sterimol/B3: 6.47749
Sterimol/B4: 7.87758	Sterimol/L: 17.1591

Surface and Volume Properties
Accessible surface: 619.902	Positive charged surface: 441.417	Negative charged surface: 178.486	Volume: 336.5
Hydrophobic surface: 478.883	Hydrophilic surface: 141.019

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.