MMsINC Database Search


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MMsINC code: MMs02142806

Type: Neutral
Formula: C₁₄H₁₇N₃O₄

SMILES:

O=C1NCCNC1CC(=O)Nc1cc(ccc1)C(OC)=O

InChI:

InChI=1/C14H17N3O4/c1-21-14(20)9-3-2-4-10(7-9)17-12(18)8-11-13(19)16-6-5-15-11/h2-4,7,11,15H,5-6,8H2,1H3,(H,16,19)(H,17,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4623 kcal/mol

Physical Properties
Molecular Weight: 291.307 g/mol	logS: -1.93897	SlogP: -0.1102	Reactive groups: 0

Topological Properties
Globularity: 0.0233802	Sterimol/B1: 2.02728	Sterimol/B2: 2.88322	Sterimol/B3: 3.00991
Sterimol/B4: 8.19889	Sterimol/L: 15.7316

Surface and Volume Properties
Accessible surface: 533.766	Positive charged surface: 393.145	Negative charged surface: 140.621	Volume: 267
Hydrophobic surface: 369.436	Hydrophilic surface: 164.33

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.