MMsINC Database Search


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MMsINC code: MMs03804888

Type: Neutral
Formula: C₁₃H₁₇N₃O₄

SMILES:

OC(=O)CNC(=O)C(NC(=O)CN)Cc1ccccc1

InChI:

InChI=1/C13H17N3O4/c14-7-11(17)16-10(13(20)15-8-12(18)19)6-9-4-2-1-3-5-9/h1-5,10H,6-8,14H2,(H,15,20)(H,16,17)(H,18,19)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7052 kcal/mol

Physical Properties
Molecular Weight: 279.296 g/mol	logS: -1.45225	SlogP: -1.12663	Reactive groups: 0

Topological Properties
Globularity: 0.054442	Sterimol/B1: 3.00667	Sterimol/B2: 3.11176	Sterimol/B3: 3.21339
Sterimol/B4: 8.86008	Sterimol/L: 14.7073

Surface and Volume Properties
Accessible surface: 514.15	Positive charged surface: 332.884	Negative charged surface: 181.265	Volume: 259
Hydrophobic surface: 278.883	Hydrophilic surface: 235.267

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.