MMsINC Database Search


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MMsINC code: MMs03787259

Type: Neutral
Formula: C₁₉H₁₈N₅O+

SMILES:

O=C(Nc1[n+]([nH]c(c1)C)-c1[nH]c2c(n1)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C19H17N5O/c1-12-7-9-14(10-8-12)18(25)22-17-11-13(2)23-24(17)19-20-15-5-3-4-6-16(15)21-19/h3-11H,1-2H3,(H2,20,21,22,23,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1741 kcal/mol

Physical Properties
Molecular Weight: 332.387 g/mol	logS: -5.6044	SlogP: 3.03684	Reactive groups: 0

Topological Properties
Globularity: 0.00533586	Sterimol/B1: 2.51219	Sterimol/B2: 2.51794	Sterimol/B3: 5.36885
Sterimol/B4: 8.74102	Sterimol/L: 15.7934

Surface and Volume Properties
Accessible surface: 593.823	Positive charged surface: 346.862	Negative charged surface: 246.961	Volume: 323.375
Hydrophobic surface: 482.656	Hydrophilic surface: 111.167

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.