MMsINC Database Search


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MMsINC code: MMs02677214

Type: Neutral
Formula: C₁₀H₁₀N₂

SMILES:

n1n(ccc1)Cc1ccccc1

InChI:

InChI=1/C10H10N2/c1-2-5-10(6-3-1)9-12-8-4-7-11-12/h1-8H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.705 kcal/mol

Physical Properties
Molecular Weight: 158.204 g/mol	logS: -1.48283	SlogP: 2.1978	Reactive groups: 0

Topological Properties
Globularity: 0.157432	Sterimol/B1: 2.26597	Sterimol/B2: 3.44107	Sterimol/B3: 3.80349
Sterimol/B4: 4.41226	Sterimol/L: 11.5013

Surface and Volume Properties
Accessible surface: 368.819	Positive charged surface: 230.045	Negative charged surface: 138.774	Volume: 166
Hydrophobic surface: 331.806	Hydrophilic surface: 37.013

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.