MMsINC Database Search


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MMsINC code: MMs00282726

Type: Neutral
Formula: C₁₆H₁₇N₃O₃

SMILES:

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

InChI:

InChI=1/C16H17N3O3/c1-22-14-4-2-12(3-5-14)15(20)18-10-11-19-16(21)13-6-8-17-9-7-13/h2-9H,10-11H2,1H3,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5717 kcal/mol

Physical Properties
Molecular Weight: 299.33 g/mol	logS: -2.26372	SlogP: 1.25	Reactive groups: 0

Topological Properties
Globularity: 0.004706	Sterimol/B1: 2.37469	Sterimol/B2: 2.37845	Sterimol/B3: 2.43881
Sterimol/B4: 6.04589	Sterimol/L: 19.9076

Surface and Volume Properties
Accessible surface: 574.28	Positive charged surface: 397.429	Negative charged surface: 176.851	Volume: 289.75
Hydrophobic surface: 461.002	Hydrophilic surface: 113.278

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.