MMsINC Database Search


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MMsINC code: MMs01302413

Type: Ionized
Formula: C₁₄H₁₂N₃O₅-

SMILES:

O=C1N(C)C(=O)N(C)C(=O)C1=CNc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C14H13N3O5/c1-16-11(18)10(12(19)17(2)14(16)22)7-15-9-5-3-8(4-6-9)13(20)21/h3-7,15H,1-2H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.61151 kcal/mol

Physical Properties
Molecular Weight: 302.266 g/mol	logS: -2.41862	SlogP: -0.6037	Reactive groups: 0

Topological Properties
Globularity: 0.00570252	Sterimol/B1: 2.37141	Sterimol/B2: 2.3758	Sterimol/B3: 2.46899
Sterimol/B4: 7.04153	Sterimol/L: 16.3628

Surface and Volume Properties
Accessible surface: 509.222	Positive charged surface: 290.14	Negative charged surface: 219.082	Volume: 262.75
Hydrophobic surface: 314.9	Hydrophilic surface: 194.322

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs01302412
ENAMINE-ZINC03194384