MMsINC Database Search


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MMsINC code: MMs02082456

Type: Neutral
Formula: C₁₃H₁₇N₃O₃

SMILES:

O=C(Nc1cc(NC(=O)C)ccc1)C(=O)NCCC

InChI:

InChI=1/C13H17N3O3/c1-3-7-14-12(18)13(19)16-11-6-4-5-10(8-11)15-9(2)17/h4-6,8H,3,7H2,1-2H3,(H,14,18)(H,15,17)(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1346 kcal/mol

Physical Properties
Molecular Weight: 263.297 g/mol	logS: -2.49797	SlogP: 1.1097	Reactive groups: 0

Topological Properties
Globularity: 0.0176766	Sterimol/B1: 2.80354	Sterimol/B2: 2.9525	Sterimol/B3: 3.90428
Sterimol/B4: 6.16528	Sterimol/L: 16.7752

Surface and Volume Properties
Accessible surface: 530.522	Positive charged surface: 343.958	Negative charged surface: 186.564	Volume: 254.5
Hydrophobic surface: 355.922	Hydrophilic surface: 174.6

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.