MMsINC Database Search


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MMsINC code: MMs03010596

Type: Neutral
Formula: C₁₀H₁₂N₂

SMILES:

n1ccccc1NC=1CCCC=1

InChI:

InChI=1/C10H12N2/c1-2-6-9(5-1)12-10-7-3-4-8-11-10/h3-5,7-8H,1-2,6H2,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.2345 kcal/mol

Physical Properties
Molecular Weight: 160.22 g/mol	logS: -0.92028	SlogP: 2.5613	Reactive groups: 0

Topological Properties
Globularity: 0.0296985	Sterimol/B1: 2.68613	Sterimol/B2: 2.82608	Sterimol/B3: 3.29907
Sterimol/B4: 4.54588	Sterimol/L: 11.8353

Surface and Volume Properties
Accessible surface: 368.522	Positive charged surface: 255.606	Negative charged surface: 112.916	Volume: 170.625
Hydrophobic surface: 322.296	Hydrophilic surface: 46.226

Pharmacophoric Properties
Hydrogen bond donors: 1	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.