MMsINC Database Search


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MMsINC code: MMs03187755

Type: Neutral
Formula: C₁₂H₁₁N₃O

SMILES:

Oc1cc(ccc1)\C=N\Nc1ncccc1

InChI:

InChI=1/C12H11N3O/c16-11-5-3-4-10(8-11)9-14-15-12-6-1-2-7-13-12/h1-9,16H,(H,13,15)/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7491 kcal/mol

Physical Properties
Molecular Weight: 213.24 g/mol	logS: -1.69808	SlogP: 2.2332	Reactive groups: 0

Topological Properties
Globularity: 0.00165721	Sterimol/B1: 2.12178	Sterimol/B2: 2.22343	Sterimol/B3: 3.26471
Sterimol/B4: 4.76806	Sterimol/L: 15.0072

Surface and Volume Properties
Accessible surface: 450.363	Positive charged surface: 284.548	Negative charged surface: 165.815	Volume: 209.25
Hydrophobic surface: 337.167	Hydrophilic surface: 113.196

Pharmacophoric Properties
Hydrogen bond donors: 2	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.