MMsINC Database Search


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MMsINC code: MMs02119967

Type: Neutral
Formula: C₁₂H₁₆N₂

SMILES:

N1C2C(CCCC2)c2c1cc(N)cc2

InChI:

InChI=1/C12H16N2/c13-8-5-6-10-9-3-1-2-4-11(9)14-12(10)7-8/h5-7,9,11,14H,1-4,13H2/t9-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5647 kcal/mol

Physical Properties
Molecular Weight: 188.274 g/mol	logS: -2.23002	SlogP: 2.7205	Reactive groups: 0

Topological Properties
Globularity: 0.051794	Sterimol/B1: 2.75138	Sterimol/B2: 2.85487	Sterimol/B3: 3.0227
Sterimol/B4: 5.25121	Sterimol/L: 12.668

Surface and Volume Properties
Accessible surface: 396.578	Positive charged surface: 297.206	Negative charged surface: 99.3719	Volume: 198
Hydrophobic surface: 306.29	Hydrophilic surface: 90.288

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.