MMsINC Database Search


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MMsINC code: MMs00592184

Type: Neutral
Formula: C₁₂H₁₃N₃

SMILES:

n1c(cc(nc1Nc1ccccc1)C)C

InChI:

InChI=1/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/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)=29.2908 kcal/mol

Physical Properties
Molecular Weight: 199.257 g/mol	logS: -3.13658	SlogP: 2.83704	Reactive groups: 0

Topological Properties
Globularity: 0.0478033	Sterimol/B1: 2.00611	Sterimol/B2: 2.1371	Sterimol/B3: 3.40395
Sterimol/B4: 6.58113	Sterimol/L: 13.1363

Surface and Volume Properties
Accessible surface: 429.472	Positive charged surface: 275.367	Negative charged surface: 154.104	Volume: 206.75
Hydrophobic surface: 382.266	Hydrophilic surface: 47.206

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.