MMsINC Database Search


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MMsINC code: MMs02370082

Type: Neutral
Formula: C₁₁H₁₁N₃

SMILES:

n1c(-c2ccccc2)c(cnc1N)C

InChI:

InChI=1/C11H11N3/c1-8-7-13-11(12)14-10(8)9-5-3-2-4-6-9/h2-7H,1H3,(H2,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.5209 kcal/mol

Physical Properties
Molecular Weight: 185.23 g/mol	logS: -3.16601	SlogP: 2.03422	Reactive groups: 0

Topological Properties
Globularity: 0.0649191	Sterimol/B1: 2.22607	Sterimol/B2: 2.24163	Sterimol/B3: 3.28972
Sterimol/B4: 6.5191	Sterimol/L: 12.0204

Surface and Volume Properties
Accessible surface: 387.317	Positive charged surface: 251.743	Negative charged surface: 132.971	Volume: 186.125
Hydrophobic surface: 279.798	Hydrophilic surface: 107.519

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.