MMsINC Database Search


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MMsINC code: MMs03644267

Type: Neutral
Formula: C₂₀H₁₄N₅O+

SMILES:

O(C)c1cc(ccc1)-c1c(C#N)c([n+]2c([nH]c3c2cccc3)c1C#N)N

InChI:

InChI=1/C20H13N5O/c1-26-13-6-4-5-12(9-13)18-14(10-21)19(23)25-17-8-3-2-7-16(17)24-20(25)15(18)11-22/h2-9H,1H3,(H2,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2232 kcal/mol

Physical Properties
Molecular Weight: 340.366 g/mol	logS: -6.60914	SlogP: 2.90777	Reactive groups: 0

Topological Properties
Globularity: 0.0451162	Sterimol/B1: 2.28271	Sterimol/B2: 4.69397	Sterimol/B3: 5.02092
Sterimol/B4: 5.98482	Sterimol/L: 17.2181

Surface and Volume Properties
Accessible surface: 576.241	Positive charged surface: 347.574	Negative charged surface: 227.546	Volume: 319.875
Hydrophobic surface: 353.206	Hydrophilic surface: 223.035

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 3
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.