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MMsINC code: MMs00914527

Type: Tautomer
Formula: C₂₁H₁₉N₅+2

SMILES:

[nH+]1c2cc(ccc2[nH]c1-c1nc(ccc1)-c1[nH+]c2cc(ccc2[nH]1)C)C

InChI:

InChI=1/C21H17N5/c1-12-6-8-14-18(10-12)25-20(23-14)16-4-3-5-17(22-16)21-24-15-9-7-13(2)11-19(15)26-21/h3-11H,1-2H3,(H,23,25)(H,24,26)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.636 kcal/mol

Physical Properties
Molecular Weight: 341.418 g/mol	logS: -7.17412	SlogP: 3.62324	Reactive groups: 0

Topological Properties
Globularity: 0.00272257	Sterimol/B1: 2.1297	Sterimol/B2: 2.51984	Sterimol/B3: 3.49527
Sterimol/B4: 7.49335	Sterimol/L: 19.9876

Surface and Volume Properties
Accessible surface: 628.667	Positive charged surface: 403.174	Negative charged surface: 225.492	Volume: 340
Hydrophobic surface: 479.69	Hydrophilic surface: 148.977

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 4
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:

MMs00914526
CHEMDIV-ZINC03654659