MMsINC Database Search


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MMsINC code: MMs00706527

Type: Neutral
Formula: C₁₆H₁₅N₃O₄

SMILES:

O(C(=O)c1ccccc1NC(=O)C(=O)NCc1ccncc1)C

InChI:

InChI=1/C16H15N3O4/c1-23-16(22)12-4-2-3-5-13(12)19-15(21)14(20)18-10-11-6-8-17-9-7-11/h2-9H,10H2,1H3,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8136 kcal/mol

Physical Properties
Molecular Weight: 313.313 g/mol	logS: -2.65103	SlogP: 1.3895	Reactive groups: 0

Topological Properties
Globularity: 0.0417113	Sterimol/B1: 1.98203	Sterimol/B2: 3.52201	Sterimol/B3: 3.78674
Sterimol/B4: 8.67877	Sterimol/L: 16.6711

Surface and Volume Properties
Accessible surface: 567.408	Positive charged surface: 392.034	Negative charged surface: 175.374	Volume: 287.375
Hydrophobic surface: 429.927	Hydrophilic surface: 137.481

Pharmacophoric Properties
Hydrogen bond donors: 2	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.