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MMsINC code: MMs01186380

Type: Ionized
Formula: C₁₆H₁₈N₃O₃-

SMILES:

O=C([O-])c1cc2nc(n(c2cc1)C1CC1)CNC(=O)CCC

InChI:

InChI=1/C16H19N3O3/c1-2-3-15(20)17-9-14-18-12-8-10(16(21)22)4-7-13(12)19(14)11-5-6-11/h4,7-8,11H,2-3,5-6,9H2,1H3,(H,17,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.6393 kcal/mol

Physical Properties
Molecular Weight: 300.338 g/mol	logS: -3.18312	SlogP: 1.5129	Reactive groups: 0

Topological Properties
Globularity: 0.0966643	Sterimol/B1: 2.46478	Sterimol/B2: 3.56489	Sterimol/B3: 5.53582
Sterimol/B4: 5.94909	Sterimol/L: 17.3216

Surface and Volume Properties
Accessible surface: 547.361	Positive charged surface: 335.302	Negative charged surface: 212.059	Volume: 288.75
Hydrophobic surface: 338.531	Hydrophilic surface: 208.83

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01186379
COMGENEX-ZINC06690832