MMsINC Database Search


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MMsINC code: MMs03082139

Type: Neutral
Formula: C₁₂H₁₁N₃O

SMILES:

Oc1ccc(N=Nc2ccc(N)cc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.523 kcal/mol

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

Topological Properties
Globularity: 0.105818	Sterimol/B1: 2.097	Sterimol/B2: 3.40315	Sterimol/B3: 4.02656
Sterimol/B4: 5.14999	Sterimol/L: 11.7153

Surface and Volume Properties
Accessible surface: 411.856	Positive charged surface: 232.651	Negative charged surface: 179.205	Volume: 202.125
Hydrophobic surface: 297.771	Hydrophilic surface: 114.085

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.