MMsINC Database Search


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MMsINC code: MMs01046179

Type: Neutral
Formula: C₁₆H₁₂N₄O₄

SMILES:

o1nc(nc1C(=O)Nc1ccccc1C(OC)=O)-c1ccncc1

InChI:

InChI=1/C16H12N4O4/c1-23-16(22)11-4-2-3-5-12(11)18-14(21)15-19-13(20-24-15)10-6-8-17-9-7-10/h2-9H,1H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.025 kcal/mol

Physical Properties
Molecular Weight: 324.296 g/mol	logS: -4.27731	SlogP: 2.1705	Reactive groups: 0

Topological Properties
Globularity: 0.0175234	Sterimol/B1: 1.969	Sterimol/B2: 2.40841	Sterimol/B3: 3.28196
Sterimol/B4: 8.92366	Sterimol/L: 16.65

Surface and Volume Properties
Accessible surface: 568.849	Positive charged surface: 367.382	Negative charged surface: 201.468	Volume: 285
Hydrophobic surface: 427.262	Hydrophilic surface: 141.587

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.