MMsINC Database Search


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MMsINC code: MMs01079619

Type: Neutral
Formula: C₁₆H₁₄N₄O₄

SMILES:

OC(=O)c1ccc(cc1)\C=N\NC(=O)CNC(=O)c1ccncc1

InChI:

InChI=1/C16H14N4O4/c21-14(10-18-15(22)12-5-7-17-8-6-12)20-19-9-11-1-3-13(4-2-11)16(23)24/h1-9H,10H2,(H,18,22)(H,20,21)(H,23,24)/b19-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7092 kcal/mol

Physical Properties
Molecular Weight: 326.312 g/mol	logS: -2.42198	SlogP: 0.6599	Reactive groups: 0

Topological Properties
Globularity: 0.00143097	Sterimol/B1: 2.37453	Sterimol/B2: 2.37556	Sterimol/B3: 2.56488
Sterimol/B4: 6.40759	Sterimol/L: 20.9379

Surface and Volume Properties
Accessible surface: 586.813	Positive charged surface: 367.54	Negative charged surface: 219.273	Volume: 294.875
Hydrophobic surface: 347.904	Hydrophilic surface: 238.909

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs01079620
CHEMSTAR-ZINC01952879