MMsINC Database Search


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MMsINC code: MMs00361628

Type: Neutral
Formula: C₁₀H₁₁N₃O₄

SMILES:

O=C(Nc1ccc([N+](=O)[O-])cc1)C(=O)NCC

InChI:

InChI=1/C10H11N3O4/c1-2-11-9(14)10(15)12-7-3-5-8(6-4-7)13(16)17/h3-6H,2H2,1H3,(H,11,14)(H,12,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7749 kcal/mol

Physical Properties
Molecular Weight: 237.215 g/mol	logS: -2.87698	SlogP: 0.6694	Reactive groups: 0

Topological Properties
Globularity: 0.0176787	Sterimol/B1: 2.50592	Sterimol/B2: 2.95084	Sterimol/B3: 2.98537
Sterimol/B4: 4.73592	Sterimol/L: 16.2967

Surface and Volume Properties
Accessible surface: 449.386	Positive charged surface: 240.128	Negative charged surface: 209.258	Volume: 205.375
Hydrophobic surface: 245.082	Hydrophilic surface: 204.304

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.