MMsINC Database Search


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MMsINC code: MMs01086342

Type: Neutral
Formula: C₁₀H₁₄N₂

SMILES:

N(=C\NC)/c1ccc(cc1C)C

InChI:

InChI=1/C10H14N2/c1-8-4-5-10(9(2)6-8)12-7-11-3/h4-7H,1-3H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.0101 kcal/mol

Physical Properties
Molecular Weight: 162.236 g/mol	logS: -2.21241	SlogP: 2.18264	Reactive groups: 0

Topological Properties
Globularity: 0.0427056	Sterimol/B1: 2.80833	Sterimol/B2: 2.92177	Sterimol/B3: 3.50772
Sterimol/B4: 5.00134	Sterimol/L: 12.9062

Surface and Volume Properties
Accessible surface: 395.305	Positive charged surface: 293.113	Negative charged surface: 102.192	Volume: 181.375
Hydrophobic surface: 346.81	Hydrophilic surface: 48.495

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.