MMsINC Database Search


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MMsINC code: MMs01301477

Type: Neutral
Formula: C₁₆H₁₂N₄O

SMILES:

O=C/1Nc2c(cc(cc2)C)\C\1=N/n1c2c(nc1)cccc2

InChI:

InChI=1/C16H12N4O/c1-10-6-7-12-11(8-10)15(16(21)18-12)19-20-9-17-13-4-2-3-5-14(13)20/h2-9H,1H3,(H,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.416 kcal/mol

Physical Properties
Molecular Weight: 276.299 g/mol	logS: -4.82938	SlogP: 2.54922	Reactive groups: 0

Topological Properties
Globularity: 0.044556	Sterimol/B1: 2.13965	Sterimol/B2: 3.00506	Sterimol/B3: 3.44977
Sterimol/B4: 6.61293	Sterimol/L: 15.4173

Surface and Volume Properties
Accessible surface: 501.932	Positive charged surface: 297.119	Negative charged surface: 204.812	Volume: 258.125
Hydrophobic surface: 394.814	Hydrophilic surface: 107.118

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.