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MMsINC code: MMs03228703

Type: Tautomer
Formula: C₉H₁₁N₃O

SMILES:

O=C(Nc1ncccc1)\C=C(/N)\C

InChI:

InChI=1/C9H11N3O/c1-7(10)6-9(13)12-8-4-2-3-5-11-8/h2-6H,10H2,1H3,(H,11,12,13)/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8427 kcal/mol

Physical Properties
Molecular Weight: 177.207 g/mol	logS: -0.91018	SlogP: 0.8826	Reactive groups: 0

Topological Properties
Globularity: 0.0070298	Sterimol/B1: 2.35036	Sterimol/B2: 2.39772	Sterimol/B3: 2.65731
Sterimol/B4: 5.18859	Sterimol/L: 12.9766

Surface and Volume Properties
Accessible surface: 383.204	Positive charged surface: 255.048	Negative charged surface: 128.156	Volume: 174.75
Hydrophobic surface: 274.384	Hydrophilic surface: 108.82

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs03228702
PUBCHEM-ZINC05260548