MMsINC Database Search


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MMsINC code: MMs01732084

Type: Tautomer
Formula: C₁₅H₁₄N₄

SMILES:

n1cc(ccc1)\C=N/n1c2cc(C)c(cc2nc1)C

InChI:

InChI=1/C15H14N4/c1-11-6-14-15(7-12(11)2)19(10-17-14)18-9-13-4-3-5-16-8-13/h3-10H,1-2H3/b18-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.328 kcal/mol

Physical Properties
Molecular Weight: 250.305 g/mol	logS: -3.39543	SlogP: 2.93034	Reactive groups: 0

Topological Properties
Globularity: 0.282364	Sterimol/B1: 3.83809	Sterimol/B2: 4.02769	Sterimol/B3: 4.79395
Sterimol/B4: 5.03648	Sterimol/L: 11.4886

Surface and Volume Properties
Accessible surface: 461.936	Positive charged surface: 317.076	Negative charged surface: 144.86	Volume: 245.5
Hydrophobic surface: 386.032	Hydrophilic surface: 75.904

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

search links for this molecule:

Parent related molecule:

MMs01732083
IBS-ZINC00196155