MMsINC Database Search


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MMsINC code: MMs03406169

Type: Neutral
Formula: C₁₃H₁₇N₃O₃

SMILES:

O=C(NCc1ccccc1)CCC(=O)NNC(=O)C

InChI:

InChI=1/C13H17N3O3/c1-10(17)15-16-13(19)8-7-12(18)14-9-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(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)=34.2337 kcal/mol

Physical Properties
Molecular Weight: 263.297 g/mol	logS: -1.75927	SlogP: 0.5167	Reactive groups: 0

Topological Properties
Globularity: 0.0346551	Sterimol/B1: 2.39306	Sterimol/B2: 3.61788	Sterimol/B3: 3.6216
Sterimol/B4: 4.64003	Sterimol/L: 19.2406

Surface and Volume Properties
Accessible surface: 535.948	Positive charged surface: 331.075	Negative charged surface: 204.872	Volume: 254.875
Hydrophobic surface: 372.911	Hydrophilic surface: 163.037

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.