MMsINC Database Search


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MMsINC code: MMs00484687

Type: Neutral
Formula: C₉H₁₁N₃O₃

SMILES:

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

InChI:

InChI=1/C9H11N3O3/c1-6(10)9(13)11-7-2-4-8(5-3-7)12(14)15/h2-6H,10H2,1H3,(H,11,13)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6062 kcal/mol

Physical Properties
Molecular Weight: 209.205 g/mol	logS: -2.39577	SlogP: 0.8805	Reactive groups: 0

Topological Properties
Globularity: 0.0436362	Sterimol/B1: 2.16243	Sterimol/B2: 3.41892	Sterimol/B3: 3.91
Sterimol/B4: 4.13311	Sterimol/L: 13.5559

Surface and Volume Properties
Accessible surface: 405.613	Positive charged surface: 211.101	Negative charged surface: 194.512	Volume: 185.375
Hydrophobic surface: 209.996	Hydrophilic surface: 195.617

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

MMs00484688
BACHEM-ZINC04521127