MMsINC Database Search


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MMsINC code: MMs03209625

Type: Neutral
Formula: C₁₂H₁₉N₃O₄

SMILES:

OC(=O)CNC(=O)C1N(CCC1)C(=O)C1NCCC1

InChI:

InChI=1/C12H19N3O4/c16-10(17)7-14-11(18)9-4-2-6-15(9)12(19)8-3-1-5-13-8/h8-9,13H,1-7H2,(H,14,18)(H,16,17)/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0831 kcal/mol

Physical Properties
Molecular Weight: 269.301 g/mol	logS: -0.69723	SlogP: -1.0698	Reactive groups: 0

Topological Properties
Globularity: 0.0791275	Sterimol/B1: 2.32623	Sterimol/B2: 2.43222	Sterimol/B3: 4.21531
Sterimol/B4: 7.06104	Sterimol/L: 15.154

Surface and Volume Properties
Accessible surface: 498.239	Positive charged surface: 372.339	Negative charged surface: 125.901	Volume: 250
Hydrophobic surface: 309.049	Hydrophilic surface: 189.19

Pharmacophoric Properties
Hydrogen bond donors: 4	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.