MMsINC Database Search


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MMsINC code: MMs01746676

Type: Neutral
Formula: C₁₈H₁₄N₄O

SMILES:

o1c(ccc1\C=N\n1c2c(nc1N)cccc2)-c1ccccc1

InChI:

InChI=1/C18H14N4O/c19-18-21-15-8-4-5-9-16(15)22(18)20-12-14-10-11-17(23-14)13-6-2-1-3-7-13/h1-12H,(H2,19,21)/b20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3291 kcal/mol

Physical Properties
Molecular Weight: 302.337 g/mol	logS: -6.1751	SlogP: 3.7607	Reactive groups: 0

Topological Properties
Globularity: 0.0946082	Sterimol/B1: 3.08235	Sterimol/B2: 3.5883	Sterimol/B3: 5.49616
Sterimol/B4: 5.75603	Sterimol/L: 17.3439

Surface and Volume Properties
Accessible surface: 568.904	Positive charged surface: 320.484	Negative charged surface: 248.42	Volume: 292
Hydrophobic surface: 449.358	Hydrophilic surface: 119.546

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.