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MMsINC code: MMs02178652

Type: Tautomer
Formula: C₁₅H₁₃N₃

SMILES:

[nH]1c2c(nc1\C=C\c1cc(N)ccc1)cccc2

InChI:

InChI=1/C15H13N3/c16-12-5-3-4-11(10-12)8-9-15-17-13-6-1-2-7-14(13)18-15/h1-10H,16H2,(H,17,18)/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.604 kcal/mol

Physical Properties
Molecular Weight: 235.29 g/mol	logS: -3.60456	SlogP: 3.3155	Reactive groups: 0

Topological Properties
Globularity: 2.46312e-07	Sterimol/B1: 2.09919	Sterimol/B2: 2.10073	Sterimol/B3: 4.08209
Sterimol/B4: 4.27902	Sterimol/L: 16.309

Surface and Volume Properties
Accessible surface: 487.464	Positive charged surface: 277.599	Negative charged surface: 209.866	Volume: 238.25
Hydrophobic surface: 383.683	Hydrophilic surface: 103.781

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:

MMs02178651
MDPI-ZINC03845344