MMsINC Database Search


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MMsINC code: MMs01911297

Type: Neutral
Formula: C₁₈H₁₆N₄O₂

SMILES:

O(c1ccccc1)c1ncnc(N\N=C\c2ccc(OC)cc2)c1

InChI:

InChI=1/C18H16N4O2/c1-23-15-9-7-14(8-10-15)12-21-22-17-11-18(20-13-19-17)24-16-5-3-2-4-6-16/h2-13H,1H3,(H,19,20,22)/b21-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5314 kcal/mol

Physical Properties
Molecular Weight: 320.352 g/mol	logS: -4.36538	SlogP: 3.7235	Reactive groups: 0

Topological Properties
Globularity: 0.0201665	Sterimol/B1: 1.969	Sterimol/B2: 3.48139	Sterimol/B3: 3.74866
Sterimol/B4: 6.6088	Sterimol/L: 20.2263

Surface and Volume Properties
Accessible surface: 616.638	Positive charged surface: 409.984	Negative charged surface: 206.654	Volume: 309.25
Hydrophobic surface: 500.208	Hydrophilic surface: 116.43

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.