MMsINC Database Search


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MMsINC code: MMs01669037

Type: Neutral
Formula: C₁₃H₁₇N₃O₄

SMILES:

O=C(NC(C(=O)NCCC)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C13H17N3O4/c1-3-8-14-12(17)9(2)15-13(18)10-4-6-11(7-5-10)16(19)20/h4-7,9H,3,8H2,1-2H3,(H,14,17)(H,15,18)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0847 kcal/mol

Physical Properties
Molecular Weight: 279.296 g/mol	logS: -3.35	SlogP: 1.2393	Reactive groups: 0

Topological Properties
Globularity: 0.0294144	Sterimol/B1: 2.49777	Sterimol/B2: 3.13258	Sterimol/B3: 3.91856
Sterimol/B4: 5.36036	Sterimol/L: 18.6889

Surface and Volume Properties
Accessible surface: 531.683	Positive charged surface: 295.42	Negative charged surface: 236.263	Volume: 262.625
Hydrophobic surface: 331.179	Hydrophilic surface: 200.504

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