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MMsINC code: MMs02167940

Type: Ionized
Formula: C₁₅H₁₇N₆O₂+

SMILES:

O1c2cc(ccc2OC1)C[NH2+]CCn1c2ncnc(N)c2nc1

InChI:

InChI=1/C15H16N6O2/c16-14-13-15(19-7-18-14)21(8-20-13)4-3-17-6-10-1-2-11-12(5-10)23-9-22-11/h1-2,5,7-8,17H,3-4,6,9H2,(H2,16,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1911 kcal/mol

Physical Properties
Molecular Weight: 313.341 g/mol	logS: -2.86364	SlogP: 0.4336	Reactive groups: 0

Topological Properties
Globularity: 0.0272707	Sterimol/B1: 3.14885	Sterimol/B2: 3.2513	Sterimol/B3: 3.37544
Sterimol/B4: 6.2011	Sterimol/L: 18.8503

Surface and Volume Properties
Accessible surface: 565.367	Positive charged surface: 438.249	Negative charged surface: 127.118	Volume: 289.125
Hydrophobic surface: 323.153	Hydrophilic surface: 242.214

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs02167939
MAYBRIDGE-ZINC04334881