MMsINC Database Search


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MMsINC code: MMs02814739

Type: Neutral
Formula: C₁₂H₁₁N₃

SMILES:

n1cnc-2c(CCc3c-2cccc3)c1N

InChI:

InChI=1/C12H11N3/c13-12-10-6-5-8-3-1-2-4-9(8)11(10)14-7-15-12/h1-4,7H,5-6H2,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.9265 kcal/mol

Physical Properties
Molecular Weight: 197.241 g/mol	logS: -3.24741	SlogP: 1.82434	Reactive groups: 0

Topological Properties
Globularity: 0.0315102	Sterimol/B1: 2.82498	Sterimol/B2: 3.04848	Sterimol/B3: 4.13678
Sterimol/B4: 5.10274	Sterimol/L: 12.1588

Surface and Volume Properties
Accessible surface: 390.913	Positive charged surface: 260.82	Negative charged surface: 125.371	Volume: 194.625
Hydrophobic surface: 258.917	Hydrophilic surface: 131.996

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.