MMsINC Database Search


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MMsINC code: MMs01423554

Type: Tautomer
Formula: C₁₈H₁₄N₄

SMILES:

[nH]1ccnc1-c1c(n[nH]c1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C18H14N4/c1-3-7-13(8-4-1)16-15(18-19-11-12-20-18)17(22-21-16)14-9-5-2-6-10-14/h1-12H,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6332 kcal/mol

Physical Properties
Molecular Weight: 286.338 g/mol	logS: -5.90116	SlogP: 4.1338	Reactive groups: 0

Topological Properties
Globularity: 0.0631573	Sterimol/B1: 3.14479	Sterimol/B2: 3.21885	Sterimol/B3: 4.64764
Sterimol/B4: 5.51218	Sterimol/L: 15.3933

Surface and Volume Properties
Accessible surface: 512.611	Positive charged surface: 303.807	Negative charged surface: 208.804	Volume: 280.625
Hydrophobic surface: 420.911	Hydrophilic surface: 91.7

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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:

MMs01423553
ENAMINE-ZINC03407225