MMsINC Database Search


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MMsINC code: MMs02417215

Type: Neutral
Formula: C₉H₁₂N₂

SMILES:

n1(cccc1C1=NCCC1)C

InChI:

InChI=1/C9H12N2/c1-11-7-3-5-9(11)8-4-2-6-10-8/h3,5,7H,2,4,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.6558 kcal/mol

Physical Properties
Molecular Weight: 148.209 g/mol	logS: -0.50724	SlogP: 1.9672	Reactive groups: 0

Topological Properties
Globularity: 0.0528492	Sterimol/B1: 2.03983	Sterimol/B2: 2.57993	Sterimol/B3: 2.86673
Sterimol/B4: 6.12633	Sterimol/L: 10.4285

Surface and Volume Properties
Accessible surface: 353.471	Positive charged surface: 253.989	Negative charged surface: 99.4817	Volume: 161.375
Hydrophobic surface: 306.839	Hydrophilic surface: 46.632

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.