MMsINC Database Search


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MMsINC code: MMs01185394

Type: Neutral
Formula: C₁₄H₁₇N₃O₄

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0435 kcal/mol

Physical Properties
Molecular Weight: 291.307 g/mol	logS: -2.11579	SlogP: 1.5498	Reactive groups: 0

Topological Properties
Globularity: 0.0656325	Sterimol/B1: 2.38767	Sterimol/B2: 2.49995	Sterimol/B3: 4.68209
Sterimol/B4: 7.09071	Sterimol/L: 18.0738

Surface and Volume Properties
Accessible surface: 540.36	Positive charged surface: 370.145	Negative charged surface: 170.216	Volume: 272.375
Hydrophobic surface: 331.863	Hydrophilic surface: 208.497

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs01185395
COMGENEX-ZINC06690128