MMsINC Database Search


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MMsINC code: MMs02818649

Type: Neutral
Formula: C₁₄H₁₂N₄O₄

SMILES:

O1c2cc(ccc2OC1)-c1[nH]c2c(n1)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C14H12N4O4/c1-17-12-10(13(19)18(2)14(17)20)15-11(16-12)7-3-4-8-9(5-7)22-6-21-8/h3-5H,6H2,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.5441 kcal/mol

Physical Properties
Molecular Weight: 300.274 g/mol	logS: -3.43508	SlogP: 1.4472	Reactive groups: 0

Topological Properties
Globularity: 0.00972615	Sterimol/B1: 1.969	Sterimol/B2: 2.23843	Sterimol/B3: 2.81782
Sterimol/B4: 7.13898	Sterimol/L: 16.0623

Surface and Volume Properties
Accessible surface: 499.05	Positive charged surface: 354.784	Negative charged surface: 144.267	Volume: 254.75
Hydrophobic surface: 331.876	Hydrophilic surface: 167.174

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.