MMsINC Database Search


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MMsINC code: MMs01749617

Type: Neutral
Formula: C₁₆H₁₂N₄O₃

SMILES:

OC(=O)c1ccc(cc1)\C=N\NC(=O)c1cc2[nH]cnc2cc1

InChI:

InChI=1/C16H12N4O3/c21-15(12-5-6-13-14(7-12)18-9-17-13)20-19-8-10-1-3-11(4-2-10)16(22)23/h1-9H,(H,17,18)(H,20,21)(H,22,23)/b19-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7655 kcal/mol

Physical Properties
Molecular Weight: 308.297 g/mol	logS: -3.92725	SlogP: 2.025	Reactive groups: 0

Topological Properties
Globularity: 1.72305e-07	Sterimol/B1: 2.10011	Sterimol/B2: 2.10077	Sterimol/B3: 2.57289
Sterimol/B4: 5.26404	Sterimol/L: 19.8341

Surface and Volume Properties
Accessible surface: 544.999	Positive charged surface: 320.773	Negative charged surface: 224.226	Volume: 278
Hydrophobic surface: 323.412	Hydrophilic surface: 221.587

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs01749618
IBS-ZINC00536409