MMsINC Database Search


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MMsINC code: MMs01185395

Type: Ionized
Formula: C₁₄H₁₆N₃O₄-

SMILES:

O(CC(=O)NCc1nc2cc(ccc2n1CC)C(=O)[O-])C

InChI:

InChI=1/C14H17N3O4/c1-3-17-11-5-4-9(14(19)20)6-10(11)16-12(17)7-15-13(18)8-21-2/h4-6H,3,7-8H2,1-2H3,(H,15,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.12 kcal/mol

Physical Properties
Molecular Weight: 290.299 g/mol	logS: -2.37624	SlogP: 0.2151	Reactive groups: 0

Topological Properties
Globularity: 0.0873608	Sterimol/B1: 2.37963	Sterimol/B2: 3.5312	Sterimol/B3: 4.00338
Sterimol/B4: 6.13384	Sterimol/L: 17.2242

Surface and Volume Properties
Accessible surface: 524.791	Positive charged surface: 329.362	Negative charged surface: 195.429	Volume: 270.5
Hydrophobic surface: 323.409	Hydrophilic surface: 201.382

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

search links for this molecule:

Parent related molecule:

MMs01185394
COMGENEX-ZINC06690128