MMsINC Database Search


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MMsINC code: MMs02083215

Type: Neutral
Formula: C₁₃H₁₅N₃O₄

SMILES:

O=C(NC1CCCC1)C(=O)Nc1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C13H15N3O4/c17-12(14-9-4-1-2-5-9)13(18)15-10-6-3-7-11(8-10)16(19)20/h3,6-9H,1-2,4-5H2,(H,14,17)(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0968 kcal/mol

Physical Properties
Molecular Weight: 277.28 g/mol	logS: -3.50569	SlogP: 1.5921	Reactive groups: 0

Topological Properties
Globularity: 0.0395278	Sterimol/B1: 2.56288	Sterimol/B2: 3.24055	Sterimol/B3: 3.53856
Sterimol/B4: 5.97616	Sterimol/L: 17.0546

Surface and Volume Properties
Accessible surface: 508.721	Positive charged surface: 285.53	Negative charged surface: 223.191	Volume: 249.25
Hydrophobic surface: 337.433	Hydrophilic surface: 171.288

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.