MMsINC Database Search


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MMsINC code: MMs00484675

Type: Ionized
Formula: C₉H₁₂N₃O₃+

SMILES:

O=C(Nc1ccc([N+](=O)[O-])cc1)C([NH3+])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)/p+1/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7964 kcal/mol

Physical Properties
Molecular Weight: 210.213 g/mol	logS: -2.37138	SlogP: 0.1637	Reactive groups: 0

Topological Properties
Globularity: 0.0375556	Sterimol/B1: 2.41089	Sterimol/B2: 2.79431	Sterimol/B3: 3.61704
Sterimol/B4: 4.68647	Sterimol/L: 13.8492

Surface and Volume Properties
Accessible surface: 415.373	Positive charged surface: 233.376	Negative charged surface: 181.997	Volume: 192.875
Hydrophobic surface: 210.958	Hydrophilic surface: 204.415

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs00484674
BACHEM-ZINC04301192