MMsINC Database Search


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MMsINC code: MMs00036056

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.589 kcal/mol

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

Topological Properties
Globularity: 0.0673501	Sterimol/B1: 2.01574	Sterimol/B2: 2.8566	Sterimol/B3: 3.57379
Sterimol/B4: 7.69955	Sterimol/L: 15.2227

Surface and Volume Properties
Accessible surface: 507.234	Positive charged surface: 376.14	Negative charged surface: 131.095	Volume: 265.5
Hydrophobic surface: 405.375	Hydrophilic surface: 101.859

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.