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MMsINC code: MMs01186239

Type: Ionized
Formula: C₁₆H₁₈N₃O₃-

SMILES:

O=C(NC(C)c1nc2cc(ccc2n1CC)C(=O)[O-])C1CC1

InChI:

InChI=1/C16H19N3O3/c1-3-19-13-7-6-11(16(21)22)8-12(13)18-14(19)9(2)17-15(20)10-4-5-10/h6-10H,3-5H2,1-2H3,(H,17,20)(H,21,22)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.057 kcal/mol

Physical Properties
Molecular Weight: 300.338 g/mol	logS: -2.86967	SlogP: 1.3688	Reactive groups: 0

Topological Properties
Globularity: 0.117147	Sterimol/B1: 2.40138	Sterimol/B2: 3.20681	Sterimol/B3: 4.57597
Sterimol/B4: 9.22095	Sterimol/L: 15.6841

Surface and Volume Properties
Accessible surface: 552.834	Positive charged surface: 314.409	Negative charged surface: 238.424	Volume: 290.625
Hydrophobic surface: 330.256	Hydrophilic surface: 222.578

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01186238
COMGENEX-ZINC06690732