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MMsINC code: MMs00871980

Type: Tautomer
Formula: C₁₅H₁₆N₄

SMILES:

n1ccccc1CNc1cc2nc(n(c2cc1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8854 kcal/mol

Physical Properties
Molecular Weight: 252.321 g/mol	logS: -2.15002	SlogP: 3.51442	Reactive groups: 0

Topological Properties
Globularity: 0.0364174	Sterimol/B1: 2.41207	Sterimol/B2: 3.34992	Sterimol/B3: 3.84209
Sterimol/B4: 5.54655	Sterimol/L: 16.7476

Surface and Volume Properties
Accessible surface: 510.188	Positive charged surface: 346.521	Negative charged surface: 163.668	Volume: 257.5
Hydrophobic surface: 452.353	Hydrophilic surface: 57.835

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:

MMs00871979
CHEMDIV-ZINC02219285