MMsINC Database Search


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MMsINC code: MMs03035929

Type: Neutral
Formula: C₁₄H₁₂N₂

SMILES:

Nc1c2c(cc3c(c2)cccc3N)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1328 kcal/mol

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

Topological Properties
Globularity: 1.87497e-07	Sterimol/B1: 2.09748	Sterimol/B2: 2.0988	Sterimol/B3: 2.8955
Sterimol/B4: 6.22011	Sterimol/L: 12.3903

Surface and Volume Properties
Accessible surface: 404.518	Positive charged surface: 226.165	Negative charged surface: 156.211	Volume: 210.375
Hydrophobic surface: 300.402	Hydrophilic surface: 104.116

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.