MMsINC Database Search


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MMsINC code: MMs00007709

Type: Neutral
Formula: C₁₄H₁₂N₂

SMILES:

Nc1c2c(c3c(cccc3)c1N)cccc2

InChI:

InChI=1/C14H12N2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8H,15-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.352 kcal/mol

Physical Properties
Molecular Weight: 208.264 g/mol	logS: -4.5824	SlogP: 3.1574	Reactive groups: 0

Topological Properties
Globularity: 1.47357e-07	Sterimol/B1: 2.09724	Sterimol/B2: 2.09834	Sterimol/B3: 2.46258
Sterimol/B4: 7.01465	Sterimol/L: 12.1364

Surface and Volume Properties
Accessible surface: 400.298	Positive charged surface: 212.16	Negative charged surface: 165.996	Volume: 206.75
Hydrophobic surface: 310.416	Hydrophilic surface: 89.882

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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.