MMsINC Database Search


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MMsINC code: MMs00448588

Type: Neutral
Formula: C₁₁H₁₁N₃

SMILES:

n1ccc(Nc2ccccc2N)cc1

InChI:

InChI=1/C11H11N3/c12-10-3-1-2-4-11(10)14-9-5-7-13-8-6-9/h1-8H,12H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7286 kcal/mol

Physical Properties
Molecular Weight: 185.23 g/mol	logS: -1.46794	SlogP: 2.4074	Reactive groups: 0

Topological Properties
Globularity: 0.0557325	Sterimol/B1: 2.31595	Sterimol/B2: 3.0726	Sterimol/B3: 3.22582
Sterimol/B4: 5.4467	Sterimol/L: 11.8802

Surface and Volume Properties
Accessible surface: 384.262	Positive charged surface: 264.332	Negative charged surface: 119.93	Volume: 185
Hydrophobic surface: 303.161	Hydrophilic surface: 81.101

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