MMsINC Database Search


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MMsINC code: MMs01819096

Type: Neutral
Formula: C₂₀H₁₆N₄O₂

SMILES:

O(CC=C)c1ccc(cc1)\C=N\N1C=Nc2c([nH]c3c2cccc3)C1=O

InChI:

InChI=1/C20H16N4O2/c1-2-11-26-15-9-7-14(8-10-15)12-22-24-13-21-18-16-5-3-4-6-17(16)23-19(18)20(24)25/h2-10,12-13,23H,1,11H2/b22-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.022 kcal/mol

Physical Properties
Molecular Weight: 344.374 g/mol	logS: -4.97831	SlogP: 3.8824	Reactive groups: 0

Topological Properties
Globularity: 0.0039495	Sterimol/B1: 2.097	Sterimol/B2: 2.7383	Sterimol/B3: 3.21202
Sterimol/B4: 5.99463	Sterimol/L: 22.2644

Surface and Volume Properties
Accessible surface: 624.111	Positive charged surface: 355.63	Negative charged surface: 263.008	Volume: 326.5
Hydrophobic surface: 422.915	Hydrophilic surface: 201.196

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.