MMsINC Database Search


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MMsINC code: MMs02086936

Type: Neutral
Formula: C₁₂H₁₇N₃O₄

SMILES:

Oc1ccc(NC(=O)CC(NCCN)C(O)=O)cc1

InChI:

InChI=1/C12H17N3O4/c13-5-6-14-10(12(18)19)7-11(17)15-8-1-3-9(16)4-2-8/h1-4,10,14,16H,5-7,13H2,(H,15,17)(H,18,19)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9673 kcal/mol

Physical Properties
Molecular Weight: 267.285 g/mol	logS: -0.56108	SlogP: -0.2777	Reactive groups: 0

Topological Properties
Globularity: 0.0355728	Sterimol/B1: 2.58917	Sterimol/B2: 3.05907	Sterimol/B3: 4.61742
Sterimol/B4: 5.97513	Sterimol/L: 13.849

Surface and Volume Properties
Accessible surface: 511.503	Positive charged surface: 354.008	Negative charged surface: 157.495	Volume: 249
Hydrophobic surface: 262.171	Hydrophilic surface: 249.332

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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.