MMsINC Database Search


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MMsINC code: MMs00484650

Type: Neutral
Formula: C₈H₉N₃O₃

SMILES:

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

InChI:

InChI=1/C8H9N3O3/c9-5-8(12)10-6-1-3-7(4-2-6)11(13)14/h1-4H,5,9H2,(H,10,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6225 kcal/mol

Physical Properties
Molecular Weight: 195.178 g/mol	logS: -2.06856	SlogP: 0.492	Reactive groups: 0

Topological Properties
Globularity: 0.0169364	Sterimol/B1: 2.30493	Sterimol/B2: 2.83718	Sterimol/B3: 2.86071
Sterimol/B4: 4.82895	Sterimol/L: 13.624

Surface and Volume Properties
Accessible surface: 384.935	Positive charged surface: 209.128	Negative charged surface: 175.806	Volume: 169.125
Hydrophobic surface: 193.407	Hydrophilic surface: 191.528

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

MMs00484651
BACHEM-ZINC04181880