MMsINC Database Search


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MMsINC code: MMs02543196

Type: Tautomer
Formula: C₂₁H₁₉N₅+2

SMILES:

[nH+]1c2c([nH]c1-c1cc3[nH+]c([nH]c3cc1)Cc1ccccc1)cc(N)cc2

InChI:

InChI=1/C21H17N5/c22-15-7-9-17-19(12-15)26-21(25-17)14-6-8-16-18(11-14)24-20(23-16)10-13-4-2-1-3-5-13/h1-9,11-12H,10,22H2,(H,23,24)(H,25,26)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5202 kcal/mol

Physical Properties
Molecular Weight: 341.418 g/mol	logS: -6.21679	SlogP: 3.11737	Reactive groups: 0

Topological Properties
Globularity: 0.0400785	Sterimol/B1: 2.49026	Sterimol/B2: 3.5431	Sterimol/B3: 4.18047
Sterimol/B4: 8.37111	Sterimol/L: 18.4107

Surface and Volume Properties
Accessible surface: 628.059	Positive charged surface: 427.174	Negative charged surface: 200.885	Volume: 337.75
Hydrophobic surface: 440.71	Hydrophilic surface: 187.349

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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

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Parent related molecule:

MMs02543195
OAKWOOD-ZINC01456421