MMsINC Database Search


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MMsINC code: MMs03341194

Type: Neutral
Formula: C₁₉H₂₀N₅+

SMILES:

[n+]12[nH]cc(c1nc(cc2-n1ccnc1)C(C)(C)C)-c1ccccc1

InChI:

InChI=1/C19H19N5/c1-19(2,3)16-11-17(23-10-9-20-13-23)24-18(22-16)15(12-21-24)14-7-5-4-6-8-14/h4-13H,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.082 kcal/mol

Physical Properties
Molecular Weight: 318.404 g/mol	logS: -5.08159	SlogP: 3.2986	Reactive groups: 0

Topological Properties
Globularity: 0.0830737	Sterimol/B1: 2.19843	Sterimol/B2: 2.80546	Sterimol/B3: 4.89656
Sterimol/B4: 9.23236	Sterimol/L: 14.9426

Surface and Volume Properties
Accessible surface: 571.157	Positive charged surface: 374.961	Negative charged surface: 196.196	Volume: 318.625
Hydrophobic surface: 431.734	Hydrophilic surface: 139.423

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.