MMsINC Database Search


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MMsINC code: MMs00107000

Type: Neutral
Formula: C₁₀H₁₀N₂

SMILES:

n1c2c(ccc1)c(N)ccc2C

InChI:

InChI=1/C10H10N2/c1-7-4-5-9(11)8-3-2-6-12-10(7)8/h2-6H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8681 kcal/mol

Physical Properties
Molecular Weight: 158.204 g/mol	logS: -1.85477	SlogP: 2.12542	Reactive groups: 0

Topological Properties
Globularity: 0.0164653	Sterimol/B1: 2.10375	Sterimol/B2: 2.51217	Sterimol/B3: 4.56152
Sterimol/B4: 5.36822	Sterimol/L: 9.62733

Surface and Volume Properties
Accessible surface: 349.72	Positive charged surface: 230.155	Negative charged surface: 114.255	Volume: 162.625
Hydrophobic surface: 283.645	Hydrophilic surface: 66.075

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.