MMsINC Database Search


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MMsINC code: MMs01005813

Type: Neutral
Formula: C₁₁H₁₁N₃

SMILES:

n1cccc(N)c1Nc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0227 kcal/mol

Physical Properties
Molecular Weight: 185.23 g/mol	logS: -1.7792	SlogP: 2.4074	Reactive groups: 0

Topological Properties
Globularity: 0.0386782	Sterimol/B1: 2.65873	Sterimol/B2: 2.70751	Sterimol/B3: 3.92277
Sterimol/B4: 4.50683	Sterimol/L: 12.3153

Surface and Volume Properties
Accessible surface: 394.786	Positive charged surface: 256.176	Negative charged surface: 138.61	Volume: 187.375
Hydrophobic surface: 316.794	Hydrophilic surface: 77.992

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.