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MMsINC code: MMs03228702

Type: Neutral
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)=37.6611 kcal/mol

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

Topological Properties
Globularity: 0.00775415	Sterimol/B1: 2.37955	Sterimol/B2: 2.38013	Sterimol/B3: 3.37243
Sterimol/B4: 4.4549	Sterimol/L: 13.2797

Surface and Volume Properties
Accessible surface: 385.863	Positive charged surface: 257.01	Negative charged surface: 128.853	Volume: 174.375
Hydrophobic surface: 284.18	Hydrophilic surface: 101.683

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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Ions/Tautomers related molecules

MMs03228703
PUBCHEM-ZINC05260548