MMsINC Database Search


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MMsINC code: MMs00555090

Type: Neutral
Formula: C₁₁H₁₁N₃O₄

SMILES:

O=C1NC(CC1)C(=O)Nc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C11H11N3O4/c15-10-6-5-9(13-10)11(16)12-7-1-3-8(4-2-7)14(17)18/h1-4,9H,5-6H2,(H,12,16)(H,13,15)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7555 kcal/mol

Physical Properties
Molecular Weight: 249.226 g/mol	logS: -2.7823	SlogP: 0.8119	Reactive groups: 0

Topological Properties
Globularity: 0.0691225	Sterimol/B1: 2.50723	Sterimol/B2: 3.06907	Sterimol/B3: 3.78411
Sterimol/B4: 5.12366	Sterimol/L: 14.3672

Surface and Volume Properties
Accessible surface: 446.124	Positive charged surface: 229.785	Negative charged surface: 216.338	Volume: 213.125
Hydrophobic surface: 247.053	Hydrophilic surface: 199.071

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.