MMsINC Database Search


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MMsINC code: MMs02851889

Type: Neutral
Formula: C₁₂H₁₂N₂

SMILES:

NC(=N)Cc1cc2c(cc1)cccc2

InChI:

InChI=1/C12H12N2/c13-12(14)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7H,8H2,(H3,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4386 kcal/mol

Physical Properties
Molecular Weight: 184.242 g/mol	logS: -3.77711	SlogP: 2.31824	Reactive groups: 1

Topological Properties
Globularity: 0.0639704	Sterimol/B1: 3.15343	Sterimol/B2: 3.25227	Sterimol/B3: 4.10178
Sterimol/B4: 4.34887	Sterimol/L: 12.9102

Surface and Volume Properties
Accessible surface: 397.529	Positive charged surface: 234.575	Negative charged surface: 153.235	Volume: 189.875
Hydrophobic surface: 287.929	Hydrophilic surface: 109.6

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02851890
PUBCHEM-ZINC02015614