MMsINC Database Search


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MMsINC code: MMs00059249

Type: Neutral
Formula: C₁₆H₁₃N₃O₃

SMILES:

O(C(=O)Nc1[nH]c2c(n1)cc(cc2)C(=O)c1ccccc1)C

InChI:

InChI=1/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.722 kcal/mol

Physical Properties
Molecular Weight: 295.298 g/mol	logS: -4.75804	SlogP: 2.9722	Reactive groups: 0

Topological Properties
Globularity: 0.0144671	Sterimol/B1: 2.6228	Sterimol/B2: 2.74053	Sterimol/B3: 3.64674
Sterimol/B4: 5.60455	Sterimol/L: 18.1816

Surface and Volume Properties
Accessible surface: 529.908	Positive charged surface: 324.975	Negative charged surface: 204.933	Volume: 270.125
Hydrophobic surface: 372.525	Hydrophilic surface: 157.383

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.