MMsINC Database Search


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MMsINC code: MMs02147222

Type: Tautomer
Formula: C₁₆H₁₂N₄

SMILES:

n12c3c(nc1N=C(N)C=C2c1ccccc1)cccc3

InChI:

InChI=1/C16H12N4/c17-15-10-14(11-6-2-1-3-7-11)20-13-9-5-4-8-12(13)18-16(20)19-15/h1-10H,(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5179 kcal/mol

Physical Properties
Molecular Weight: 260.3 g/mol	logS: -5.19129	SlogP: 2.74509	Reactive groups: 0

Topological Properties
Globularity: 0.0963356	Sterimol/B1: 2.5586	Sterimol/B2: 3.37359	Sterimol/B3: 3.37539
Sterimol/B4: 9.53908	Sterimol/L: 12.0034

Surface and Volume Properties
Accessible surface: 468.445	Positive charged surface: 266.967	Negative charged surface: 201.477	Volume: 248.125
Hydrophobic surface: 332.603	Hydrophilic surface: 135.842

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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Parent related molecule:

MMs02147221
MAYBRIDGE-ZINC00173700