MMsINC Database Search


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MMsINC code: MMs02182893

Type: Neutral
Formula: C₁₅H₁₂N₂O₄

SMILES:

O1c2c(-c3nc(N)c(cc3C1=O)C(OCC)=O)cccc2

InChI:

InChI=1/C15H12N2O4/c1-2-20-14(18)10-7-9-12(17-13(10)16)8-5-3-4-6-11(8)21-15(9)19/h3-7H,2H2,1H3,(H2,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6627 kcal/mol

Physical Properties
Molecular Weight: 284.271 g/mol	logS: -4.1433	SlogP: 2.0401	Reactive groups: 0

Topological Properties
Globularity: 0.0086976	Sterimol/B1: 2.40123	Sterimol/B2: 2.45769	Sterimol/B3: 3.58298
Sterimol/B4: 6.30238	Sterimol/L: 16.5186

Surface and Volume Properties
Accessible surface: 498.478	Positive charged surface: 307.973	Negative charged surface: 185.385	Volume: 250.25
Hydrophobic surface: 306.979	Hydrophilic surface: 191.499

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.