MMsINC Database Search


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MMsINC code: MMs02664639

Type: Neutral
Formula: C₁₂H₉N₃O

SMILES:

O=C1NC(=NC(=C1C#N)c1ccccc1)C

InChI:

InChI=1/C12H9N3O/c1-8-14-11(9-5-3-2-4-6-9)10(7-13)12(16)15-8/h2-6H,1H3,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.9596 kcal/mol

Physical Properties
Molecular Weight: 211.224 g/mol	logS: -3.12762	SlogP: 1.46948	Reactive groups: 0

Topological Properties
Globularity: 0.0617335	Sterimol/B1: 2.42901	Sterimol/B2: 2.5517	Sterimol/B3: 3.18007
Sterimol/B4: 6.96593	Sterimol/L: 12.2556

Surface and Volume Properties
Accessible surface: 414.461	Positive charged surface: 229.2	Negative charged surface: 185.261	Volume: 200.5
Hydrophobic surface: 267.155	Hydrophilic surface: 147.306

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.