MMsINC Database Search


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MMsINC code: MMs01793080

Type: Ionized
Formula: C₁₇H₁₈N₃O₄-

SMILES:

O=C1N(C=Nc2c1cccc2)CCCC(=O)N1CCCC1C(=O)[O-]

InChI:

InChI=1/C17H19N3O4/c21-15(20-10-3-7-14(20)17(23)24)8-4-9-19-11-18-13-6-2-1-5-12(13)16(19)22/h1-2,5-6,11,14H,3-4,7-10H2,(H,23,24)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.608 kcal/mol

Physical Properties
Molecular Weight: 328.348 g/mol	logS: -2.94068	SlogP: 0.3233	Reactive groups: 0

Topological Properties
Globularity: 0.049571	Sterimol/B1: 2.41033	Sterimol/B2: 3.11644	Sterimol/B3: 4.73984
Sterimol/B4: 5.44628	Sterimol/L: 17.8954

Surface and Volume Properties
Accessible surface: 574.618	Positive charged surface: 355.475	Negative charged surface: 219.144	Volume: 303.625
Hydrophobic surface: 399.803	Hydrophilic surface: 174.815

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs01793079
IBS-ZINC02131708