MMsINC Database Search


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MMsINC code: MMs02890204

Type: Neutral
Formula: C₁₂H₁₅N₃

SMILES:

n1n(Cc2ccc(N)cc2)c(cc1C)C

InChI:

InChI=1/C12H15N3/c1-9-7-10(2)15(14-9)8-11-3-5-12(13)6-4-11/h3-7H,8,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5817 kcal/mol

Physical Properties
Molecular Weight: 201.273 g/mol	logS: -1.83049	SlogP: 2.39684	Reactive groups: 0

Topological Properties
Globularity: 0.132362	Sterimol/B1: 2.46697	Sterimol/B2: 2.51834	Sterimol/B3: 4.68854
Sterimol/B4: 6.52213	Sterimol/L: 12.8913

Surface and Volume Properties
Accessible surface: 433.713	Positive charged surface: 285.493	Negative charged surface: 148.22	Volume: 213.625
Hydrophobic surface: 343.76	Hydrophilic surface: 89.953

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