MMsINC Database Search


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MMsINC code: MMs00097146

Type: Neutral
Formula: C₁₄H₁₂N₂

SMILES:

N1Cc2c(N=C1c1ccccc1)cccc2

InChI:

InChI=1/C14H12N2/c1-2-6-11(7-3-1)14-15-10-12-8-4-5-9-13(12)16-14/h1-9H,10H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0071 kcal/mol

Physical Properties
Molecular Weight: 208.264 g/mol	logS: -3.57204	SlogP: 3.1345	Reactive groups: 0

Topological Properties
Globularity: 0.0122612	Sterimol/B1: 2.32529	Sterimol/B2: 2.85026	Sterimol/B3: 3.74121
Sterimol/B4: 4.65212	Sterimol/L: 14.2205

Surface and Volume Properties
Accessible surface: 423.512	Positive charged surface: 253.576	Negative charged surface: 169.936	Volume: 213.75
Hydrophobic surface: 385.317	Hydrophilic surface: 38.195

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.