MMsINC Database Search


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MMsINC code: MMs00484493

Type: Neutral
Formula: C₇H₁₃N₃O₄

SMILES:

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

InChI:

InChI=1/C7H13N3O4/c1-4(10-5(11)2-8)7(14)9-3-6(12)13/h4H,2-3,8H2,1H3,(H,9,14)(H,10,11)(H,12,13)/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.555 kcal/mol

Physical Properties
Molecular Weight: 203.198 g/mol	logS: 0.04991	SlogP: -2.3494	Reactive groups: 0

Topological Properties
Globularity: 0.0491659	Sterimol/B1: 2.11739	Sterimol/B2: 2.55371	Sterimol/B3: 3.50688
Sterimol/B4: 5.03488	Sterimol/L: 15.0913

Surface and Volume Properties
Accessible surface: 421.919	Positive charged surface: 291.091	Negative charged surface: 130.828	Volume: 182.75
Hydrophobic surface: 143.936	Hydrophilic surface: 277.983

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.