MMsINC Database Search


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MMsINC code: MMs02214071

Type: Neutral
Formula: C₁₁H₁₁N₃

SMILES:

n1c(N)c(cnc1C)-c1ccccc1

InChI:

InChI=1/C11H11N3/c1-8-13-7-10(11(12)14-8)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)=38.2647 kcal/mol

Physical Properties
Molecular Weight: 185.23 g/mol	logS: -2.73855	SlogP: 2.03422	Reactive groups: 0

Topological Properties
Globularity: 0.0517604	Sterimol/B1: 2.67709	Sterimol/B2: 2.81184	Sterimol/B3: 3.45622
Sterimol/B4: 4.37763	Sterimol/L: 12.9756

Surface and Volume Properties
Accessible surface: 398.388	Positive charged surface: 256.585	Negative charged surface: 137.875	Volume: 186.125
Hydrophobic surface: 305.758	Hydrophilic surface: 92.63

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.