MMsINC Database Search


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MMsINC code: MMs00134651

Type: Ionized
Formula: C₁₇H₁₆N₃O₂-

SMILES:

O=C([O-])c1ccc(NCc2nc3c(n2CC)cccc3)cc1

InChI:

InChI=1/C17H17N3O2/c1-2-20-15-6-4-3-5-14(15)19-16(20)11-18-13-9-7-12(8-10-13)17(21)22/h3-10,18H,2,11H2,1H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0564 kcal/mol

Physical Properties
Molecular Weight: 294.334 g/mol	logS: -3.65183	SlogP: 2.5646	Reactive groups: 0

Topological Properties
Globularity: 0.0607998	Sterimol/B1: 2.2913	Sterimol/B2: 3.32748	Sterimol/B3: 3.64106
Sterimol/B4: 6.35031	Sterimol/L: 17.198

Surface and Volume Properties
Accessible surface: 532.745	Positive charged surface: 294.34	Negative charged surface: 238.405	Volume: 287.875
Hydrophobic surface: 381.998	Hydrophilic surface: 150.747

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

MMs00134650
ASINEX-ZINC00432061