MMsINC Database Search


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MMsINC code: MMs03784992

Type: Neutral
Formula: C₂₀H₁₆N₄O₃

SMILES:

O(Nc1ccc(N=NC(=O)c2cccnc2)cc1)C(=O)Cc1ccccc1

InChI:

InChI=1/C20H16N4O3/c25-19(13-15-5-2-1-3-6-15)27-24-18-10-8-17(9-11-18)22-23-20(26)16-7-4-12-21-14-16/h1-12,14,24H,13H2/b23-22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.463 kcal/mol

Physical Properties
Molecular Weight: 360.373 g/mol	logS: -4.31524	SlogP: 4.11847	Reactive groups: 0

Topological Properties
Globularity: 0.0175904	Sterimol/B1: 3.61718	Sterimol/B2: 3.61827	Sterimol/B3: 4.34556
Sterimol/B4: 5.91639	Sterimol/L: 22.4562

Surface and Volume Properties
Accessible surface: 654.771	Positive charged surface: 379.819	Negative charged surface: 274.952	Volume: 337.5
Hydrophobic surface: 542.878	Hydrophilic surface: 111.893

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.