MMsINC Database Search


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MMsINC code: MMs01615313

Type: Neutral
Formula: C₂₃H₁₄N₆O

SMILES:

O=C(Nc1ccc[n+](c1)-c1nc2c(nc1[C-](C#N)C#N)cccc2)c1ccccc1

InChI:

InChI=1/C23H14N6O/c24-13-17(14-25)21-22(28-20-11-5-4-10-19(20)27-21)29-12-6-9-18(15-29)26-23(30)16-7-2-1-3-8-16/h1-12,15H,(H,26,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.569 kcal/mol

Physical Properties
Molecular Weight: 390.406 g/mol	logS: -4.20747	SlogP: 3.12856	Reactive groups: 0

Topological Properties
Globularity: 0.0479739	Sterimol/B1: 2.72168	Sterimol/B2: 4.40127	Sterimol/B3: 5.3871
Sterimol/B4: 7.15193	Sterimol/L: 18.8812

Surface and Volume Properties
Accessible surface: 648.381	Positive charged surface: 345.13	Negative charged surface: 303.251	Volume: 364.875
Hydrophobic surface: 441.758	Hydrophilic surface: 206.623

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 1	Basic groups: 1
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.