MMsINC Database Search


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MMsINC code: MMs01112197

Type: Neutral
Formula: C₂₀H₁₆N₄O₃

SMILES:

O(c1ccc(NC(=O)C(=O)N\N=C\c2cccnc2)cc1)c1ccccc1

InChI:

InChI=1/C20H16N4O3/c25-19(20(26)24-22-14-15-5-4-12-21-13-15)23-16-8-10-18(11-9-16)27-17-6-2-1-3-7-17/h1-14H,(H,23,25)(H,24,26)/b22-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.704 kcal/mol

Physical Properties
Molecular Weight: 360.373 g/mol	logS: -4.29125	SlogP: 2.9627	Reactive groups: 0

Topological Properties
Globularity: 0.0254838	Sterimol/B1: 2.47888	Sterimol/B2: 2.82327	Sterimol/B3: 4.68019
Sterimol/B4: 5.58968	Sterimol/L: 23.0045

Surface and Volume Properties
Accessible surface: 646.8	Positive charged surface: 397.248	Negative charged surface: 249.552	Volume: 338.125
Hydrophobic surface: 500.853	Hydrophilic surface: 145.947

Pharmacophoric Properties
Hydrogen bond donors: 2	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.