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MMsINC code: MMs01444743

Type: Ionized
Formula: C₁₄H₁₄N₃O₄-

SMILES:

O=C1NC(=Nc2c1cccc2)CCC(=O)NC(C(=O)[O-])C

InChI:

InChI=1/C14H15N3O4/c1-8(14(20)21)15-12(18)7-6-11-16-10-5-3-2-4-9(10)13(19)17-11/h2-5,8H,6-7H2,1H3,(H,15,18)(H,20,21)(H,16,17,19)/p-1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.3826 kcal/mol

Physical Properties
Molecular Weight: 288.283 g/mol	logS: -2.71136	SlogP: -0.5052	Reactive groups: 0

Topological Properties
Globularity: 0.0569233	Sterimol/B1: 2.82345	Sterimol/B2: 3.28198	Sterimol/B3: 5.05459
Sterimol/B4: 5.58231	Sterimol/L: 17.1767

Surface and Volume Properties
Accessible surface: 525.916	Positive charged surface: 297.226	Negative charged surface: 228.69	Volume: 261.875
Hydrophobic surface: 299.323	Hydrophilic surface: 226.593

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs01444742
ENAMINE-ZINC03442007