MMsINC Database Search


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MMsINC code: MMs01233369

Type: Neutral
Formula: C₁₆H₁₇N₃O₃

SMILES:

O(C(C)C)c1ccc(cc1)C(=O)NNC(=O)c1ccncc1

InChI:

InChI=1/C16H17N3O3/c1-11(2)22-14-5-3-12(4-6-14)15(20)18-19-16(21)13-7-9-17-10-8-13/h3-11H,1-2H3,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7555 kcal/mol

Physical Properties
Molecular Weight: 299.33 g/mol	logS: -3.03006	SlogP: 1.9436	Reactive groups: 0

Topological Properties
Globularity: 0.0132044	Sterimol/B1: 2.21474	Sterimol/B2: 3.20424	Sterimol/B3: 4.26855
Sterimol/B4: 4.79481	Sterimol/L: 19.235

Surface and Volume Properties
Accessible surface: 556.921	Positive charged surface: 345.851	Negative charged surface: 211.07	Volume: 286.75
Hydrophobic surface: 396.609	Hydrophilic surface: 160.312

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.