MMsINC Database Search


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MMsINC code: MMs00682025

Type: Neutral
Formula: C₂₁H₁₆N₄O₃

SMILES:

O=C\1N(c2cc(ccc2)C)C(=O)NC(=O)/C/1=C/c1cn(nc1)-c1ccccc1

InChI:

InChI=1/C21H16N4O3/c1-14-6-5-9-17(10-14)25-20(27)18(19(26)23-21(25)28)11-15-12-22-24(13-15)16-7-3-2-4-8-16/h2-13H,1H3,(H,23,26,28)/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0026 kcal/mol

Physical Properties
Molecular Weight: 372.384 g/mol	logS: -5.1568	SlogP: 2.84712	Reactive groups: 0

Topological Properties
Globularity: 0.0287514	Sterimol/B1: 2.20457	Sterimol/B2: 2.68829	Sterimol/B3: 4.9157
Sterimol/B4: 5.43211	Sterimol/L: 20.2693

Surface and Volume Properties
Accessible surface: 625.848	Positive charged surface: 334.517	Negative charged surface: 291.331	Volume: 342.375
Hydrophobic surface: 476.386	Hydrophilic surface: 149.462

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.