MMsINC Database Search


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MMsINC code: MMs01739128

Type: Tautomer
Formula: C₁₆H₁₂N₄

SMILES:

n1c2c(ccc1-c1nc3c(n1C)ccnc3)cccc2

InChI:

InChI=1/C16H12N4/c1-20-15-8-9-17-10-14(15)19-16(20)13-7-6-11-4-2-3-5-12(11)18-13/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1407 kcal/mol

Physical Properties
Molecular Weight: 260.3 g/mol	logS: -3.68345	SlogP: 3.5427	Reactive groups: 0

Topological Properties
Globularity: 0.00373963	Sterimol/B1: 2.11198	Sterimol/B2: 2.16683	Sterimol/B3: 2.51311
Sterimol/B4: 6.50111	Sterimol/L: 15.7067

Surface and Volume Properties
Accessible surface: 477.283	Positive charged surface: 316.751	Negative charged surface: 155.2	Volume: 252
Hydrophobic surface: 424.426	Hydrophilic surface: 52.857

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Parent related molecule:

MMs01739127
IBS-ZINC00494172