MMsINC Database Search


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MMsINC code: MMs03493120

Type: Neutral
Formula: C₂₀H₂₀N₅O+

SMILES:

O=C(Nc1[n+]([nH]c(c1)C)-c1nc2c(n1C)cccc2)c1ccccc1C

InChI:

InChI=1/C20H19N5O/c1-13-8-4-5-9-15(13)19(26)22-18-12-14(2)23-25(18)20-21-16-10-6-7-11-17(16)24(20)3/h4-12H,1-3H3,(H,22,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.351 kcal/mol

Physical Properties
Molecular Weight: 346.414 g/mol	logS: -5.49841	SlogP: 3.40644	Reactive groups: 0

Topological Properties
Globularity: 0.00961263	Sterimol/B1: 2.10477	Sterimol/B2: 2.87731	Sterimol/B3: 6.09462
Sterimol/B4: 7.33274	Sterimol/L: 15.4362

Surface and Volume Properties
Accessible surface: 601.809	Positive charged surface: 369.402	Negative charged surface: 232.407	Volume: 336.875
Hydrophobic surface: 532.888	Hydrophilic surface: 68.921

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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.