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MMsINC code: MMs03167742

Type: Neutral
Formula: C₁₃H₁₈N₄O₄

SMILES:

Oc1ccc(cc1)CC(NC(=O)CNC(=O)CN)C(=O)N

InChI:

InChI=1/C13H18N4O4/c14-6-11(19)16-7-12(20)17-10(13(15)21)5-8-1-3-9(18)4-2-8/h1-4,10,18H,5-7,14H2,(H2,15,21)(H,16,19)(H,17,20)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9118 kcal/mol

Physical Properties
Molecular Weight: 294.311 g/mol	logS: -1.37302	SlogP: -2.02033	Reactive groups: 0

Topological Properties
Globularity: 0.0812429	Sterimol/B1: 2.39287	Sterimol/B2: 4.71427	Sterimol/B3: 4.86597
Sterimol/B4: 7.48335	Sterimol/L: 14.5748

Surface and Volume Properties
Accessible surface: 548.673	Positive charged surface: 364.543	Negative charged surface: 184.13	Volume: 270.625
Hydrophobic surface: 245.184	Hydrophilic surface: 303.489

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

MMs03167743
PUBCHEM-ZINC04762511