MMsINC Database Search


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MMsINC code: MMs00367594

Type: Neutral
Formula: C₁₆H₁₅N₃O₄

SMILES:

O(C(=O)c1ccccc1NC(=O)C)CC(=O)Nc1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2478 kcal/mol

Physical Properties
Molecular Weight: 313.313 g/mol	logS: -3.02561	SlogP: 1.8355	Reactive groups: 0

Topological Properties
Globularity: 0.00598404	Sterimol/B1: 2.12687	Sterimol/B2: 2.46986	Sterimol/B3: 2.68091
Sterimol/B4: 8.41288	Sterimol/L: 17.4584

Surface and Volume Properties
Accessible surface: 568.757	Positive charged surface: 354.992	Negative charged surface: 213.764	Volume: 286.875
Hydrophobic surface: 438.269	Hydrophilic surface: 130.488

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.