MMsINC Database Search


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MMsINC code: MMs03459999

Type: Neutral
Formula: C₉H₁₀N₂

SMILES:

n1n(c2c(cccc2)c1)CC

InChI:

InChI=1/C9H10N2/c1-2-11-9-6-4-3-5-8(9)7-10-11/h3-7H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.377 kcal/mol

Physical Properties
Molecular Weight: 146.193 g/mol	logS: -1.88882	SlogP: 2.3226	Reactive groups: 0

Topological Properties
Globularity: 0.0729178	Sterimol/B1: 2.07174	Sterimol/B2: 3.40896	Sterimol/B3: 3.74204
Sterimol/B4: 5.15193	Sterimol/L: 10.7848

Surface and Volume Properties
Accessible surface: 341.512	Positive charged surface: 224.234	Negative charged surface: 111.746	Volume: 154.75
Hydrophobic surface: 302.604	Hydrophilic surface: 38.908

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.