MMsINC Database Search


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MMsINC code: MMs01283050

Type: Neutral
Formula: C₁₆H₁₄N₄O₆

SMILES:

O1c2cc(ccc2OC1)C(=O)NCC(OCC(=O)Nc1ncccn1)=O

InChI:

InChI=1/C16H14N4O6/c21-13(20-16-17-4-1-5-18-16)8-24-14(22)7-19-15(23)10-2-3-11-12(6-10)26-9-25-11/h1-6H,7-9H2,(H,19,23)(H,17,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3074 kcal/mol

Physical Properties
Molecular Weight: 358.31 g/mol	logS: -3.39531	SlogP: 0.117	Reactive groups: 1

Topological Properties
Globularity: 0.00375573	Sterimol/B1: 2.48442	Sterimol/B2: 2.77448	Sterimol/B3: 3.44081
Sterimol/B4: 4.7313	Sterimol/L: 22.7592

Surface and Volume Properties
Accessible surface: 618.722	Positive charged surface: 421.018	Negative charged surface: 197.704	Volume: 305.125
Hydrophobic surface: 383.385	Hydrophilic surface: 235.337

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	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.