MMsINC Database Search


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MMsINC code: MMs02817675

Type: Neutral
Formula: C₁₀H₁₀N₂

SMILES:

n12CCCc3c1c(nc2)ccc3

InChI:

InChI=1/C10H10N2/c1-3-8-4-2-6-12-7-11-9(5-1)10(8)12/h1,3,5,7H,2,4,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.2553 kcal/mol

Physical Properties
Molecular Weight: 158.204 g/mol	logS: -2.08423	SlogP: 2.24887	Reactive groups: 0

Topological Properties
Globularity: 0.0666397	Sterimol/B1: 2.77429	Sterimol/B2: 2.95906	Sterimol/B3: 3.59165
Sterimol/B4: 5.35621	Sterimol/L: 9.68656

Surface and Volume Properties
Accessible surface: 341.072	Positive charged surface: 241.471	Negative charged surface: 99.6018	Volume: 157.5
Hydrophobic surface: 311.164	Hydrophilic surface: 29.908

Pharmacophoric Properties
Hydrogen bond donors: 0	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.