MMsINC Database Search


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MMsINC code: MMs02215354

Type: Neutral
Formula: C₁₂H₁₃N₃

SMILES:

n1cccc(C)c1Nc1ncccc1C

InChI:

InChI=1/C12H13N3/c1-9-5-3-7-13-11(9)15-12-10(2)6-4-8-14-12/h3-8H,1-2H3,(H,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.666 kcal/mol

Physical Properties
Molecular Weight: 199.257 g/mol	logS: -1.43238	SlogP: 2.83704	Reactive groups: 0

Topological Properties
Globularity: 0.0143918	Sterimol/B1: 1.969	Sterimol/B2: 2.10221	Sterimol/B3: 2.512
Sterimol/B4: 6.79485	Sterimol/L: 12.0588

Surface and Volume Properties
Accessible surface: 420.838	Positive charged surface: 289.584	Negative charged surface: 131.253	Volume: 201.875
Hydrophobic surface: 395.446	Hydrophilic surface: 25.392

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.