MMsINC Database Search


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MMsINC code: MMs02265077

Type: Neutral
Formula: C₇H₇N₃O

SMILES:

o1c2c(nc1N)cc(N)cc2

InChI:

InChI=1/C7H7N3O/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3H,8H2,(H2,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.4062 kcal/mol

Physical Properties
Molecular Weight: 149.153 g/mol	logS: -2.05839	SlogP: 0.9922	Reactive groups: 0

Topological Properties
Globularity: 1.4061e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09844	Sterimol/B3: 3.09686
Sterimol/B4: 4.78124	Sterimol/L: 11.1917

Surface and Volume Properties
Accessible surface: 321.628	Positive charged surface: 214.658	Negative charged surface: 106.969	Volume: 135.375
Hydrophobic surface: 132.814	Hydrophilic surface: 188.814

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.