MMsINC Database Search


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MMsINC code: MMs00290635

Type: Neutral
Formula: C₁₄H₁₇N₃O₃

SMILES:

O=C1N(CCc2ccccc2)C(=O)CC1NCC(=O)N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3967 kcal/mol

Physical Properties
Molecular Weight: 275.308 g/mol	logS: -1.95006	SlogP: -0.56853	Reactive groups: 0

Topological Properties
Globularity: 0.034355	Sterimol/B1: 3.13113	Sterimol/B2: 3.41355	Sterimol/B3: 3.43384
Sterimol/B4: 5.87385	Sterimol/L: 16.75

Surface and Volume Properties
Accessible surface: 523.564	Positive charged surface: 322.956	Negative charged surface: 200.608	Volume: 261.125
Hydrophobic surface: 325.738	Hydrophilic surface: 197.826

Pharmacophoric Properties
Hydrogen bond donors: 2	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.