MMsINC Database Search


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MMsINC code: MMs03203647

Type: Neutral
Formula: C₉H₁₅N₃O₃

SMILES:

OC(Cn1cc(nc1)CC(N)C(O)=O)C

InChI:

InChI=1/C9H15N3O3/c1-6(13)3-12-4-7(11-5-12)2-8(10)9(14)15/h4-6,8,13H,2-3,10H2,1H3,(H,14,15)/t6-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3777 kcal/mol

Physical Properties
Molecular Weight: 213.237 g/mol	logS: 0.11707	SlogP: -0.51533	Reactive groups: 0

Topological Properties
Globularity: 0.073897	Sterimol/B1: 2.47572	Sterimol/B2: 3.02227	Sterimol/B3: 3.84659
Sterimol/B4: 4.21463	Sterimol/L: 14.3812

Surface and Volume Properties
Accessible surface: 441.54	Positive charged surface: 328.305	Negative charged surface: 113.235	Volume: 201.5
Hydrophobic surface: 211.536	Hydrophilic surface: 230.004

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.