MMsINC Database Search


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MMsINC code: MMs02656513

Type: Neutral
Formula: C₁₀H₁₀N₂

SMILES:

[nH]1cnc(-c2ccccc2)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7448 kcal/mol

Physical Properties
Molecular Weight: 158.204 g/mol	logS: -2.69767	SlogP: 2.38512	Reactive groups: 0

Topological Properties
Globularity: 0.0483514	Sterimol/B1: 2.10662	Sterimol/B2: 2.12116	Sterimol/B3: 3.10601
Sterimol/B4: 5.59976	Sterimol/L: 11.0998

Surface and Volume Properties
Accessible surface: 357.023	Positive charged surface: 233.191	Negative charged surface: 123.832	Volume: 166.25
Hydrophobic surface: 311.441	Hydrophilic surface: 45.582

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.