MMsINC Database Search


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MMsINC code: MMs00036064

Type: Neutral
Formula: C₁₄H₁₇N₃O₄

SMILES:

O(C(=O)C1N(CCN(C1)C(=O)c1cccnc1)C(=O)C)C

InChI:

InChI=1/C14H17N3O4/c1-10(18)17-7-6-16(9-12(17)14(20)21-2)13(19)11-4-3-5-15-8-11/h3-5,8,12H,6-7,9H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.988 kcal/mol

Physical Properties
Molecular Weight: 291.307 g/mol	logS: -0.79783	SlogP: -0.0725	Reactive groups: 0

Topological Properties
Globularity: 0.0918204	Sterimol/B1: 3.16806	Sterimol/B2: 3.38682	Sterimol/B3: 3.83152
Sterimol/B4: 7.44003	Sterimol/L: 13.9898

Surface and Volume Properties
Accessible surface: 506.415	Positive charged surface: 375.38	Negative charged surface: 131.034	Volume: 266.625
Hydrophobic surface: 406.633	Hydrophilic surface: 99.782

Pharmacophoric Properties
Hydrogen bond donors: 0	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.