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MMsINC code: MMs02345127

Type: Tautomer
Formula: C₁₇H₁₃N₃

SMILES:

n1c2c(c3ncn(c3cc2)Cc2ccccc2)ccc1

InChI:

InChI=1/C17H13N3/c1-2-5-13(6-3-1)11-20-12-19-17-14-7-4-10-18-15(14)8-9-16(17)20/h1-10,12H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6983 kcal/mol

Physical Properties
Molecular Weight: 259.312 g/mol	logS: -4.05503	SlogP: 3.8992	Reactive groups: 0

Topological Properties
Globularity: 0.105045	Sterimol/B1: 2.2361	Sterimol/B2: 3.35189	Sterimol/B3: 5.26455
Sterimol/B4: 5.67164	Sterimol/L: 14.0563

Surface and Volume Properties
Accessible surface: 483.271	Positive charged surface: 295.639	Negative charged surface: 182.634	Volume: 258.625
Hydrophobic surface: 429.186	Hydrophilic surface: 54.085

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02345126
NCID-ZINC01720137