MMsINC Database Search


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MMsINC code: MMs01625237

Type: Tautomer
Formula: C₁₅H₁₄N₈

SMILES:

[nH]1nnnc1N\N=C(/N=Nc1ccc(cc1)C)\c1ccccc1

InChI:

InChI=1/C15H14N8/c1-11-7-9-13(10-8-11)16-17-14(12-5-3-2-4-6-12)18-19-15-20-22-23-21-15/h2-10H,1H3,(H2,19,20,21,22,23)/b17-16+,18-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.736 kcal/mol

Physical Properties
Molecular Weight: 306.333 g/mol	logS: -4.25119	SlogP: 3.06572	Reactive groups: 0

Topological Properties
Globularity: 0.0198168	Sterimol/B1: 2.85304	Sterimol/B2: 2.86642	Sterimol/B3: 5.64029
Sterimol/B4: 6.76271	Sterimol/L: 15.4203

Surface and Volume Properties
Accessible surface: 573.771	Positive charged surface: 289.052	Negative charged surface: 250.789	Volume: 286.125
Hydrophobic surface: 440.156	Hydrophilic surface: 133.615

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	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

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Parent related molecule:

MMs01625236
ENAMINE-ZINC05578232