MMsINC Database Search


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MMsINC code: MMs02814837

Type: Neutral
Formula: C₆H₉N₃O₃

SMILES:

OCCc1n(C)c([N+](=O)[O-])nc1

InChI:

InChI=1/C6H9N3O3/c1-8-5(2-3-10)4-7-6(8)9(11)12/h4,10H,2-3H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4007 kcal/mol

Physical Properties
Molecular Weight: 171.156 g/mol	logS: -1.26049	SlogP: 0.22227	Reactive groups: 0

Topological Properties
Globularity: 0.0966884	Sterimol/B1: 1.969	Sterimol/B2: 2.69555	Sterimol/B3: 2.92096
Sterimol/B4: 5.87403	Sterimol/L: 11.6042

Surface and Volume Properties
Accessible surface: 342.544	Positive charged surface: 227.622	Negative charged surface: 114.922	Volume: 148.5
Hydrophobic surface: 175.2	Hydrophilic surface: 167.344

Pharmacophoric Properties
Hydrogen bond donors: 1	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.