MMsINC Database Search


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MMsINC code: MMs01964435

Type: Tautomer
Formula: C₁₄H₁₀N₆

SMILES:

n1cnc2n(ncc2c1-n1ccnc1)-c1ccccc1

InChI:

InChI=1/C14H10N6/c1-2-4-11(5-3-1)20-14-12(8-18-20)13(16-9-17-14)19-7-6-15-10-19/h1-10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5788 kcal/mol

Physical Properties
Molecular Weight: 262.276 g/mol	logS: -3.68618	SlogP: 2.0012	Reactive groups: 0

Topological Properties
Globularity: 0.029161	Sterimol/B1: 2.72436	Sterimol/B2: 3.03405	Sterimol/B3: 3.84486
Sterimol/B4: 5.00264	Sterimol/L: 15.9336

Surface and Volume Properties
Accessible surface: 470.006	Positive charged surface: 301.632	Negative charged surface: 162.913	Volume: 243
Hydrophobic surface: 363.441	Hydrophilic surface: 106.565

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs01964434
IBS-ZINC06665504