MMsINC Database Search


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MMsINC code: MMs02874481

Type: Neutral
Formula: C₁₃H₁₇N₃O₃

SMILES:

O(C(=O)CC(NNC(=O)Nc1ccccc1)=C)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0269 kcal/mol

Physical Properties
Molecular Weight: 263.297 g/mol	logS: -2.30456	SlogP: 1.7796	Reactive groups: 1

Topological Properties
Globularity: 0.0260467	Sterimol/B1: 2.79724	Sterimol/B2: 2.974	Sterimol/B3: 3.29734
Sterimol/B4: 7.37072	Sterimol/L: 16.6964

Surface and Volume Properties
Accessible surface: 537.439	Positive charged surface: 331.889	Negative charged surface: 205.55	Volume: 255.625
Hydrophobic surface: 369.492	Hydrophilic surface: 167.947

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.