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MMsINC code: MMs00329342

Type: Tautomer
Formula: C₁₅H₁₆N₄

SMILES:

n1c2cc(NCc3ccncc3)ccc2n(C)c1C

InChI:

InChI=1/C15H16N4/c1-11-18-14-9-13(3-4-15(14)19(11)2)17-10-12-5-7-16-8-6-12/h3-9,17H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7867 kcal/mol

Physical Properties
Molecular Weight: 252.321 g/mol	logS: -1.9971	SlogP: 3.51442	Reactive groups: 0

Topological Properties
Globularity: 0.0457979	Sterimol/B1: 2.44526	Sterimol/B2: 3.62	Sterimol/B3: 3.62455
Sterimol/B4: 5.51537	Sterimol/L: 16.1425

Surface and Volume Properties
Accessible surface: 509.582	Positive charged surface: 361.9	Negative charged surface: 147.682	Volume: 260.25
Hydrophobic surface: 448.153	Hydrophilic surface: 61.429

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

search links for this molecule:

Parent related molecule:

MMs00329341
ASINEX-ZINC04384587