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MMsINC code: MMs01740974

Type: Tautomer
Formula: C₁₅H₁₄N₄

SMILES:

n1c(cn(N)c1N)-c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C15H14N4/c16-15-18-14(10-19(15)17)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-10H,17H2,(H2,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5167 kcal/mol

Physical Properties
Molecular Weight: 250.305 g/mol	logS: -5.11321	SlogP: 2.5131	Reactive groups: 0

Topological Properties
Globularity: 0.00194499	Sterimol/B1: 2.14905	Sterimol/B2: 2.17913	Sterimol/B3: 3.63023
Sterimol/B4: 3.82175	Sterimol/L: 16.4255

Surface and Volume Properties
Accessible surface: 492.256	Positive charged surface: 268.277	Negative charged surface: 212.908	Volume: 247
Hydrophobic surface: 323.297	Hydrophilic surface: 168.959

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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

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Parent related molecule:

MMs01740973
IBS-ZINC00500515