MMsINC Database Search


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MMsINC code: MMs00043162

Type: Neutral
Formula: C₉H₉N₃O

SMILES:

O=C1N(N)C(=Nc2c1cccc2)C

InChI:

InChI=1/C9H9N3O/c1-6-11-8-5-3-2-4-7(8)9(13)12(6)10/h2-5H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9863 kcal/mol

Physical Properties
Molecular Weight: 175.191 g/mol	logS: -2.17874	SlogP: 1.066	Reactive groups: 0

Topological Properties
Globularity: 0.0148437	Sterimol/B1: 2.35918	Sterimol/B2: 2.39031	Sterimol/B3: 2.71615
Sterimol/B4: 5.74599	Sterimol/L: 10.6315

Surface and Volume Properties
Accessible surface: 352.799	Positive charged surface: 211.158	Negative charged surface: 141.641	Volume: 163.75
Hydrophobic surface: 244.552	Hydrophilic surface: 108.247

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.