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MMsINC code: MMs03130732

Type: Ionized
Formula: C₁₆H₁₇N₄O+

SMILES:

O=C(Nc1cc2c(cc1)cccc2)C(N)Cc1[nH+]c[nH]c1

InChI:

InChI=1/C16H16N4O/c17-15(8-14-9-18-10-19-14)16(21)20-13-6-5-11-3-1-2-4-12(11)7-13/h1-7,9-10,15H,8,17H2,(H,18,19)(H,20,21)/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1265 kcal/mol

Physical Properties
Molecular Weight: 281.339 g/mol	logS: -3.71833	SlogP: 1.49047	Reactive groups: 0

Topological Properties
Globularity: 0.0287099	Sterimol/B1: 2.75036	Sterimol/B2: 3.49617	Sterimol/B3: 3.81446
Sterimol/B4: 4.80939	Sterimol/L: 17.6457

Surface and Volume Properties
Accessible surface: 547.796	Positive charged surface: 380.741	Negative charged surface: 155.883	Volume: 279.625
Hydrophobic surface: 352.821	Hydrophilic surface: 194.975

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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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Parent related molecule:

MMs03130731
PUBCHEM-ZINC04533537