MMsINC Database Search


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MMsINC code: MMs03217770

Type: Neutral
Formula: C₁₂H₁₁N₃O

SMILES:

Oc1cc(N=Nc2ccccc2)ccc1N

InChI:

InChI=1/C12H11N3O/c13-11-7-6-10(8-12(11)16)15-14-9-4-2-1-3-5-9/h1-8,16H,13H2/b15-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3824 kcal/mol

Physical Properties
Molecular Weight: 213.24 g/mol	logS: -2.63661	SlogP: 3.3898	Reactive groups: 0

Topological Properties
Globularity: 0.00165741	Sterimol/B1: 2.14062	Sterimol/B2: 2.20987	Sterimol/B3: 3.54814
Sterimol/B4: 4.18936	Sterimol/L: 14.8273

Surface and Volume Properties
Accessible surface: 441.116	Positive charged surface: 253.343	Negative charged surface: 187.773	Volume: 204.75
Hydrophobic surface: 338.868	Hydrophilic surface: 102.248

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.