MMsINC Database Search


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MMsINC code: MMs00340999

Type: Neutral
Formula: C₁₆H₁₇N₃O₃

SMILES:

O(C)c1cc(ccc1)C(=O)NCCNC(=O)c1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7351 kcal/mol

Physical Properties
Molecular Weight: 299.33 g/mol	logS: -2.41664	SlogP: 1.25	Reactive groups: 0

Topological Properties
Globularity: 0.00427674	Sterimol/B1: 2.37509	Sterimol/B2: 2.37595	Sterimol/B3: 3.48357
Sterimol/B4: 4.95302	Sterimol/L: 20.5857

Surface and Volume Properties
Accessible surface: 575.242	Positive charged surface: 383.915	Negative charged surface: 191.327	Volume: 287.5
Hydrophobic surface: 460.06	Hydrophilic surface: 115.182

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.