MMsINC Database Search


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MMsINC code: MMs02316269

Type: Neutral
Formula: C₆H₇N₅O

SMILES:

[O-][n+]1c2ncn(c2c(nc1)N)C

InChI:

InChI=1/C6H7N5O/c1-10-2-9-6-4(10)5(7)8-3-11(6)12/h2-3H,1H3,(H2,7,8)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5271 kcal/mol

Physical Properties
Molecular Weight: 165.156 g/mol	logS: -1.73138	SlogP: -0.4569	Reactive groups: 0

Topological Properties
Globularity: 0.0202498	Sterimol/B1: 2.10481	Sterimol/B2: 2.50859	Sterimol/B3: 4.25581
Sterimol/B4: 4.49198	Sterimol/L: 9.96478

Surface and Volume Properties
Accessible surface: 323.103	Positive charged surface: 231.716	Negative charged surface: 91.3864	Volume: 141.75
Hydrophobic surface: 157.136	Hydrophilic surface: 165.967

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.