MMsINC Database Search


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MMsINC code: MMs00693048

Type: Neutral
Formula: C₁₉H₁₈N₅O+

SMILES:

O=C1NC(=Nc2[n+](cn(c12)Cc1ccccc1)C)Nc1ccccc1

InChI:

InChI=1/C19H17N5O/c1-23-13-24(12-14-8-4-2-5-9-14)16-17(23)21-19(22-18(16)25)20-15-10-6-3-7-11-15/h2-11,13H,12H2,1H3,(H-,20,21,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4975 kcal/mol

Physical Properties
Molecular Weight: 332.387 g/mol	logS: -4.45646	SlogP: 2.8295	Reactive groups: 0

Topological Properties
Globularity: 0.0934498	Sterimol/B1: 2.3309	Sterimol/B2: 3.27419	Sterimol/B3: 4.77944
Sterimol/B4: 7.42525	Sterimol/L: 16.2841

Surface and Volume Properties
Accessible surface: 574.976	Positive charged surface: 389.577	Negative charged surface: 185.399	Volume: 321.625
Hydrophobic surface: 431.538	Hydrophilic surface: 143.438

Pharmacophoric Properties
Hydrogen bond donors: 2	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.