MMsINC Database Search


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MMsINC code: MMs00000423

Type: Tautomer
Formula: C₁₂H₁₄N₂

SMILES:

[nH]1cc(c2c1cccc2)C1NCCC1

InChI:

InChI=1/C12H14N2/c1-2-5-11-9(4-1)10(8-14-11)12-6-3-7-13-12/h1-2,4-5,8,12-14H,3,6-7H2/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3912 kcal/mol

Physical Properties
Molecular Weight: 186.258 g/mol	logS: -1.96766	SlogP: 2.6879	Reactive groups: 0

Topological Properties
Globularity: 0.0690852	Sterimol/B1: 2.47282	Sterimol/B2: 2.98029	Sterimol/B3: 3.23923
Sterimol/B4: 5.87834	Sterimol/L: 12.4633

Surface and Volume Properties
Accessible surface: 397.053	Positive charged surface: 261.132	Negative charged surface: 132.024	Volume: 195.25
Hydrophobic surface: 332.687	Hydrophilic surface: 64.366

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00000422
ACDBLOCKS-ZINC02038420