MMsINC Database Search


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MMsINC code: MMs01883442

Type: Ionized
Formula: C₁₇H₁₆N₃O₃-

SMILES:

o1c2c(nc(nc2N2CCCC2C(=O)[O-])CC)c2c1cccc2

InChI:

InChI=1/C17H17N3O3/c1-2-13-18-14-10-6-3-4-8-12(10)23-15(14)16(19-13)20-9-5-7-11(20)17(21)22/h3-4,6,8,11H,2,5,7,9H2,1H3,(H,21,22)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6236 kcal/mol

Physical Properties
Molecular Weight: 310.333 g/mol	logS: -4.78995	SlogP: 1.65707	Reactive groups: 0

Topological Properties
Globularity: 0.0651031	Sterimol/B1: 2.31009	Sterimol/B2: 2.5386	Sterimol/B3: 4.94105
Sterimol/B4: 9.5369	Sterimol/L: 14.1772

Surface and Volume Properties
Accessible surface: 538.546	Positive charged surface: 342.184	Negative charged surface: 191.196	Volume: 288.125
Hydrophobic surface: 411.591	Hydrophilic surface: 126.955

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

search links for this molecule:

Parent related molecule:

MMs01883441
IBS-ZINC04301917