MMsINC Database Search


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MMsINC code: MMs03433303

Type: Neutral
Formula: C₁₉H₁₇N₄O+

SMILES:

O(C)c1ccc(cc1)-c1[nH][n+]2CCc3n(c4c(n3)cccc4)-c2c1

InChI:

InChI=1/C19H16N4O/c1-24-14-8-6-13(7-9-14)16-12-19-22(21-16)11-10-18-20-15-4-2-3-5-17(15)23(18)19/h2-9,12H,10-11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.496 kcal/mol

Physical Properties
Molecular Weight: 317.372 g/mol	logS: -4.60062	SlogP: 3.13917	Reactive groups: 0

Topological Properties
Globularity: 0.00990539	Sterimol/B1: 2.90199	Sterimol/B2: 2.94609	Sterimol/B3: 4.93406
Sterimol/B4: 5.95066	Sterimol/L: 18.019

Surface and Volume Properties
Accessible surface: 560.839	Positive charged surface: 373.426	Negative charged surface: 187.413	Volume: 306.875
Hydrophobic surface: 477.048	Hydrophilic surface: 83.791

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.