MMsINC Database Search


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MMsINC code: MMs01580636

Type: Neutral
Formula: C₁₆H₁₅N₃O₄

SMILES:

O(C(C(=O)NC(=O)NC)c1ccccc1)C(=O)c1ccncc1

InChI:

InChI=1/C16H15N3O4/c1-17-16(22)19-14(20)13(11-5-3-2-4-6-11)23-15(21)12-7-9-18-10-8-12/h2-10,13H,1H3,(H2,17,19,20,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5068 kcal/mol

Physical Properties
Molecular Weight: 313.313 g/mol	logS: -2.67747	SlogP: 1.5308	Reactive groups: 0

Topological Properties
Globularity: 0.10329	Sterimol/B1: 2.5262	Sterimol/B2: 3.7982	Sterimol/B3: 3.8486
Sterimol/B4: 8.65753	Sterimol/L: 16.5532

Surface and Volume Properties
Accessible surface: 563.722	Positive charged surface: 376.831	Negative charged surface: 186.891	Volume: 286.875
Hydrophobic surface: 425.007	Hydrophilic surface: 138.715

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.