MMsINC Database Search


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MMsINC code: MMs01794252

Type: Neutral
Formula: C₁₁H₉N₅O₂

SMILES:

O=C1NC(=O)N(c2nc[nH]c12)Cc1cccnc1

InChI:

InChI=1/C11H9N5O2/c17-10-8-9(14-6-13-8)16(11(18)15-10)5-7-2-1-3-12-4-7/h1-4,6H,5H2,(H,13,14)(H,15,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-11.2294 kcal/mol

Physical Properties
Molecular Weight: 243.226 g/mol	logS: -1.41007	SlogP: 0.9411	Reactive groups: 0

Topological Properties
Globularity: 0.13599	Sterimol/B1: 2.49395	Sterimol/B2: 4.06793	Sterimol/B3: 4.37374
Sterimol/B4: 5.07814	Sterimol/L: 11.5009

Surface and Volume Properties
Accessible surface: 413.794	Positive charged surface: 290.426	Negative charged surface: 123.368	Volume: 209
Hydrophobic surface: 230.329	Hydrophilic surface: 183.465

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.