MMsINC Database Search


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MMsINC code: MMs01252477

Type: Neutral
Formula: C₁₆H₁₅N₃O₄

SMILES:

O(C)c1cc(C(=O)c2cc3CN(C)C(=O)Nc3nc2)c(O)cc1

InChI:

InChI=1/C16H15N3O4/c1-19-8-10-5-9(7-17-15(10)18-16(19)22)14(21)12-6-11(23-2)3-4-13(12)20/h3-7,20H,8H2,1-2H3,(H,17,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0004 kcal/mol

Physical Properties
Molecular Weight: 313.313 g/mol	logS: -2.25896	SlogP: 2.2705	Reactive groups: 0

Topological Properties
Globularity: 0.0899183	Sterimol/B1: 2.06226	Sterimol/B2: 3.68278	Sterimol/B3: 4.03559
Sterimol/B4: 7.97783	Sterimol/L: 15.5385

Surface and Volume Properties
Accessible surface: 536.898	Positive charged surface: 389.586	Negative charged surface: 147.311	Volume: 283
Hydrophobic surface: 352.131	Hydrophilic surface: 184.767

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.