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MMsINC code: MMs03622593

Type: Neutral
Formula: C₁₂H₉N₅O

SMILES:

O=C(Nc1ncnc2[nH]cnc12)c1ccccc1

InChI:

InChI=1/C12H9N5O/c18-12(8-4-2-1-3-5-8)17-11-9-10(14-6-13-9)15-7-16-11/h1-7H,(H2,13,14,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9916 kcal/mol

Physical Properties
Molecular Weight: 239.238 g/mol	logS: -3.75319	SlogP: 1.6052	Reactive groups: 0

Topological Properties
Globularity: 1.30408e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09944	Sterimol/B3: 3.75987
Sterimol/B4: 5.57181	Sterimol/L: 14.3412

Surface and Volume Properties
Accessible surface: 442.995	Positive charged surface: 295.647	Negative charged surface: 147.348	Volume: 217.375
Hydrophobic surface: 287.329	Hydrophilic surface: 155.666

Pharmacophoric Properties
Hydrogen bond donors: 4	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.