MMsINC Database Search


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MMsINC code: MMs03561651

Type: Neutral
Formula: C₁₉H₁₆N₅O+

SMILES:

Oc1ccc2c(cccc2)c1C1[n+]2c3c([nH]c2NC(=N1)N)cccc3

InChI:

InChI=1/C19H15N5O/c20-18-22-17(16-12-6-2-1-5-11(12)9-10-15(16)25)24-14-8-4-3-7-13(14)21-19(24)23-18/h1-10,17H,(H4,20,21,22,23,25)/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-15.8372 kcal/mol

Physical Properties
Molecular Weight: 330.371 g/mol	logS: -5.83341	SlogP: 2.6968	Reactive groups: 0

Topological Properties
Globularity: 0.214253	Sterimol/B1: 3.20942	Sterimol/B2: 4.77366	Sterimol/B3: 5.50204
Sterimol/B4: 6.47142	Sterimol/L: 12.3456

Surface and Volume Properties
Accessible surface: 525.303	Positive charged surface: 323.095	Negative charged surface: 194.191	Volume: 305.125
Hydrophobic surface: 351.991	Hydrophilic surface: 173.312

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
Chiral centers: 1

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.