MMsINC Database Search


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MMsINC code: MMs00290482

Type: Tautomer
Formula: C₁₅H₁₄N₃+

SMILES:

[nH+]1c2c([nH]c1\C=C\c1ccc(N)cc1)cccc2

InChI:

InChI=1/C15H13N3/c16-12-8-5-11(6-9-12)7-10-15-17-13-3-1-2-4-14(13)18-15/h1-10H,16H2,(H,17,18)/p+1/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6591 kcal/mol

Physical Properties
Molecular Weight: 236.298 g/mol	logS: -3.58017	SlogP: 2.7346	Reactive groups: 0

Topological Properties
Globularity: 0.0129959	Sterimol/B1: 2.42502	Sterimol/B2: 2.84541	Sterimol/B3: 3.34865
Sterimol/B4: 4.45179	Sterimol/L: 16.9452

Surface and Volume Properties
Accessible surface: 485.084	Positive charged surface: 306.358	Negative charged surface: 178.725	Volume: 240.875
Hydrophobic surface: 350.634	Hydrophilic surface: 134.45

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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:

MMs00290481
ASINEX-ZINC03845347