MMsINC Database Search


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MMsINC code: MMs01730025

Type: Tautomer
Formula: C₁₆H₁₄N₄

SMILES:

n1c2c(n(C)c1Cn1c3c(nc1)cccc3)cccc2

InChI:

InChI=1/C16H14N4/c1-19-14-8-4-3-7-13(14)18-16(19)10-20-11-17-12-6-2-5-9-15(12)20/h2-9,11H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.778 kcal/mol

Physical Properties
Molecular Weight: 262.316 g/mol	logS: -3.61202	SlogP: 3.5969	Reactive groups: 0

Topological Properties
Globularity: 0.104185	Sterimol/B1: 2.0564	Sterimol/B2: 3.55633	Sterimol/B3: 3.90245
Sterimol/B4: 7.20419	Sterimol/L: 13.7758

Surface and Volume Properties
Accessible surface: 478.152	Positive charged surface: 305.28	Negative charged surface: 172.872	Volume: 258.875
Hydrophobic surface: 425.767	Hydrophilic surface: 52.385

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs01730024
IBS-ZINC00103865