MMsINC Database Search


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MMsINC code: MMs02494891

Type: Neutral
Formula: C₆H₇N₅O

SMILES:

ONc1ncnc2n(cnc12)C

InChI:

InChI=1/C6H7N5O/c1-11-3-9-4-5(10-12)7-2-8-6(4)11/h2-3,12H,1H3,(H,7,8,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9331 kcal/mol

Physical Properties
Molecular Weight: 165.156 g/mol	logS: -1.20148	SlogP: 0.5236	Reactive groups: 0

Topological Properties
Globularity: 0.013045	Sterimol/B1: 2.10417	Sterimol/B2: 2.51344	Sterimol/B3: 4.1251
Sterimol/B4: 4.59956	Sterimol/L: 11.4427

Surface and Volume Properties
Accessible surface: 340	Positive charged surface: 273.542	Negative charged surface: 66.4579	Volume: 144
Hydrophobic surface: 162.642	Hydrophilic surface: 177.358

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.