MMsINC Database Search


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MMsINC code: MMs01084620

Type: Neutral
Formula: C₁₄H₁₇N₃O₃

SMILES:

O=C1N(CC(C1)c1ccccc1)CC(=O)NCC(=O)N

InChI:

InChI=1/C14H17N3O3/c15-12(18)7-16-13(19)9-17-8-11(6-14(17)20)10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H2,15,18)(H,16,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9754 kcal/mol

Physical Properties
Molecular Weight: 275.308 g/mol	logS: -1.84294	SlogP: -0.396	Reactive groups: 0

Topological Properties
Globularity: 0.0575387	Sterimol/B1: 2.25933	Sterimol/B2: 3.48064	Sterimol/B3: 4.5392
Sterimol/B4: 4.96069	Sterimol/L: 17.6456

Surface and Volume Properties
Accessible surface: 524.011	Positive charged surface: 337.933	Negative charged surface: 186.078	Volume: 259.625
Hydrophobic surface: 321.229	Hydrophilic surface: 202.782

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.