MMsINC Database Search


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MMsINC code: MMs02991578

Type: Neutral
Formula: C₁₁H₁₃N₃O₃

SMILES:

O=C(NCC(=O)NCC(=O)N)c1ccccc1

InChI:

InChI=1/C11H13N3O3/c12-9(15)6-13-10(16)7-14-11(17)8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,12,15)(H,13,16)(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9667 kcal/mol

Physical Properties
Molecular Weight: 235.243 g/mol	logS: -1.98214	SlogP: -0.9821	Reactive groups: 0

Topological Properties
Globularity: 0.00598923	Sterimol/B1: 2.37394	Sterimol/B2: 2.37619	Sterimol/B3: 3.29899
Sterimol/B4: 4.95965	Sterimol/L: 16.737

Surface and Volume Properties
Accessible surface: 466.101	Positive charged surface: 283.515	Negative charged surface: 182.586	Volume: 217.125
Hydrophobic surface: 255.769	Hydrophilic surface: 210.332

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.