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MMsINC code: MMs02411790

Type: Tautomer
Formula: C₁₉H₁₉N₅+2

SMILES:

[nH+]1c2[nH+]c[nH]c2c(NC(c2ccccc2)c2ccccc2)cc1N

InChI:

InChI=1/C19H17N5/c20-16-11-15(18-19(24-16)22-12-21-18)23-17(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-12,17H,(H4,20,21,22,23,24)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2791 kcal/mol

Physical Properties
Molecular Weight: 317.396 g/mol	logS: -5.09912	SlogP: 2.6753	Reactive groups: 0

Topological Properties
Globularity: 0.216844	Sterimol/B1: 2.76714	Sterimol/B2: 3.6944	Sterimol/B3: 5.10446
Sterimol/B4: 8.67235	Sterimol/L: 13.8974

Surface and Volume Properties
Accessible surface: 579.988	Positive charged surface: 408.713	Negative charged surface: 171.275	Volume: 318.125
Hydrophobic surface: 375.569	Hydrophilic surface: 204.419

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 5
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:

MMs02411789
NCID-ZINC04879026