MMsINC Database Search


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MMsINC code: MMs02291742

Type: Tautomer
Formula: C₁₄H₁₄N₄

SMILES:

[nH]1c2N=CNC(=N)c2c(Cc2ccccc2)c1C

InChI:

InChI=1/C14H14N4/c1-9-11(7-10-5-3-2-4-6-10)12-13(15)16-8-17-14(12)18-9/h2-6,8H,7H2,1H3,(H3,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9711 kcal/mol

Physical Properties
Molecular Weight: 238.294 g/mol	logS: -3.15929	SlogP: 2.50226	Reactive groups: 0

Topological Properties
Globularity: 0.175495	Sterimol/B1: 3.14036	Sterimol/B2: 3.18029	Sterimol/B3: 3.63657
Sterimol/B4: 6.82713	Sterimol/L: 12.1234

Surface and Volume Properties
Accessible surface: 441.451	Positive charged surface: 272.964	Negative charged surface: 168.488	Volume: 237.875
Hydrophobic surface: 296.855	Hydrophilic surface: 144.596

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs02291741
NCID-ZINC01652541