MMsINC Database Search


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MMsINC code: MMs03265884

Type: Neutral
Formula: C₆H₉N₃O₂

SMILES:

O=[N+]([O-])c1[nH]c(cn1)CCC

InChI:

InChI=1/C6H9N3O2/c1-2-3-5-4-7-6(8-5)9(10)11/h4H,2-3H2,1H3,(H,7,8)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.6622 kcal/mol

Physical Properties
Molecular Weight: 155.157 g/mol	logS: -2.41145	SlogP: 1.27037	Reactive groups: 0

Topological Properties
Globularity: 0.0689113	Sterimol/B1: 2.44364	Sterimol/B2: 3.01641	Sterimol/B3: 3.18254
Sterimol/B4: 4.33481	Sterimol/L: 12.0075

Surface and Volume Properties
Accessible surface: 341.989	Positive charged surface: 206.526	Negative charged surface: 135.464	Volume: 140.75
Hydrophobic surface: 173.173	Hydrophilic surface: 168.816

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: no related molecules available.