MMsINC Database Search


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MMsINC code: MMs00484894

Type: Neutral
Formula: C₁₀H₁₇N₃O₄

SMILES:

OC(=O)C(NC(=O)C1NCCC1)CCC(=O)N

InChI:

InChI=1/C10H17N3O4/c11-8(14)4-3-7(10(16)17)13-9(15)6-2-1-5-12-6/h6-7,12H,1-5H2,(H2,11,14)(H,13,15)(H,16,17)/t6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5247 kcal/mol

Physical Properties
Molecular Weight: 243.263 g/mol	logS: -0.44052	SlogP: -1.4267	Reactive groups: 0

Topological Properties
Globularity: 0.0737779	Sterimol/B1: 3.01739	Sterimol/B2: 3.89052	Sterimol/B3: 4.42174
Sterimol/B4: 5.63993	Sterimol/L: 13.4849

Surface and Volume Properties
Accessible surface: 471.473	Positive charged surface: 343.138	Negative charged surface: 128.335	Volume: 223.125
Hydrophobic surface: 215.628	Hydrophilic surface: 255.845

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.