MMsINC Database Search


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MMsINC code: MMs02218013

Type: Neutral
Formula: C₁₀H₁₀N₂

SMILES:

n1cc(ccc1)-c1n(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0526 kcal/mol

Physical Properties
Molecular Weight: 158.204 g/mol	logS: -0.85915	SlogP: 2.4463	Reactive groups: 0

Topological Properties
Globularity: 0.0257061	Sterimol/B1: 2.02875	Sterimol/B2: 2.13728	Sterimol/B3: 2.6254
Sterimol/B4: 6.08182	Sterimol/L: 11.2849

Surface and Volume Properties
Accessible surface: 349.104	Positive charged surface: 238.413	Negative charged surface: 110.69	Volume: 165.625
Hydrophobic surface: 305.846	Hydrophilic surface: 43.258

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.