MMsINC Database Search


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MMsINC code: MMs00338773

Type: Neutral
Formula: C₁₀H₁₀N₂

SMILES:

n1c2c(cc(cc2N)C)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6584 kcal/mol

Physical Properties
Molecular Weight: 158.204 g/mol	logS: -2.16822	SlogP: 2.12542	Reactive groups: 0

Topological Properties
Globularity: 0.0129884	Sterimol/B1: 2.10335	Sterimol/B2: 2.51211	Sterimol/B3: 3.27109
Sterimol/B4: 5.7571	Sterimol/L: 10.9061

Surface and Volume Properties
Accessible surface: 350.068	Positive charged surface: 232.107	Negative charged surface: 112.651	Volume: 163
Hydrophobic surface: 278.39	Hydrophilic surface: 71.678

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.