MMsINC Database Search


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MMsINC code: MMs01964352

Type: Neutral
Formula: C₁₅H₁₃N₆+

SMILES:

[nH+]1ccn(c1)-c1ncnc2n(ncc12)Cc1ccccc1

InChI:

InChI=1/C15H12N6/c1-2-4-12(5-3-1)9-21-15-13(8-19-21)14(17-10-18-15)20-7-6-16-11-20/h1-8,10-11H,9H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5692 kcal/mol

Physical Properties
Molecular Weight: 277.311 g/mol	logS: -3.60583	SlogP: 1.7458	Reactive groups: 0

Topological Properties
Globularity: 0.104588	Sterimol/B1: 2.3771	Sterimol/B2: 3.97133	Sterimol/B3: 4.98458
Sterimol/B4: 5.62028	Sterimol/L: 15.0033

Surface and Volume Properties
Accessible surface: 502.926	Positive charged surface: 389.537	Negative charged surface: 108.15	Volume: 265.625
Hydrophobic surface: 319.875	Hydrophilic surface: 183.051

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules

MMs01964353
IBS-ZINC06665378