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MMsINC code: MMs03193726

Type: Neutral
Formula: C₁₁H₁₅N₃O₄

SMILES:

O(CCCNc1ccc(cc1[N+](=O)[O-])C(=O)N)C

InChI:

InChI=1/C11H15N3O4/c1-18-6-2-5-13-9-4-3-8(11(12)15)7-10(9)14(16)17/h3-4,7,13H,2,5-6H2,1H3,(H2,12,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3786 kcal/mol

Physical Properties
Molecular Weight: 253.258 g/mol	logS: -2.5681	SlogP: 1.1421	Reactive groups: 0

Topological Properties
Globularity: 0.0145849	Sterimol/B1: 2.43197	Sterimol/B2: 2.5025	Sterimol/B3: 3.27506
Sterimol/B4: 6.22572	Sterimol/L: 16.3649

Surface and Volume Properties
Accessible surface: 482.593	Positive charged surface: 311.62	Negative charged surface: 170.973	Volume: 227.5
Hydrophobic surface: 282.868	Hydrophilic surface: 199.725

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.