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MMsINC code: MMs03946192

Type: Neutral
Formula: C₆H₇N₄O₂+

SMILES:

O=C1NC(=O)N(c2[nH]c[nH+]c12)C

InChI:

InChI=1/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.881643 kcal/mol

Physical Properties
Molecular Weight: 167.148 g/mol	logS: -0.87592	SlogP: -0.8716	Reactive groups: 0

Topological Properties
Globularity: 0.0225237	Sterimol/B1: 2.09748	Sterimol/B2: 2.30472	Sterimol/B3: 2.51312
Sterimol/B4: 6.22349	Sterimol/L: 9.35736

Surface and Volume Properties
Accessible surface: 321.539	Positive charged surface: 249.787	Negative charged surface: 71.7524	Volume: 137.5
Hydrophobic surface: 94.6773	Hydrophilic surface: 226.8617

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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.