MMsINC Database Search


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MMsINC code: MMs03533715

Type: Neutral
Formula: C₉H₈N₄O₂

SMILES:

ON(O)c1cc(ccc1)C=1N=NC(=N)C=1

InChI:

InChI=1/C9H8N4O2/c10-9-5-8(11-12-9)6-2-1-3-7(4-6)13(14)15/h1-5,10,14-15H/b10-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.126 kcal/mol

Physical Properties
Molecular Weight: 204.189 g/mol	logS: -2.0338	SlogP: 2.05537	Reactive groups: 0

Topological Properties
Globularity: 2.82992e-07	Sterimol/B1: 2.09793	Sterimol/B2: 2.09809	Sterimol/B3: 2.55609
Sterimol/B4: 6.26443	Sterimol/L: 13.6201

Surface and Volume Properties
Accessible surface: 390.854	Positive charged surface: 187.933	Negative charged surface: 202.92	Volume: 180.625
Hydrophobic surface: 197.044	Hydrophilic surface: 193.81

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.