MMsINC Database Search


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MMsINC code: MMs03218341

Type: Neutral
Formula: C₁₂H₁₀N₂

SMILES:

[nH]1c2c(c3c1cccc3)c(N)ccc2

InChI:

InChI=1/C12H10N2/c13-9-5-3-7-11-12(9)8-4-1-2-6-10(8)14-11/h1-7,14H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5004 kcal/mol

Physical Properties
Molecular Weight: 182.226 g/mol	logS: -3.24234	SlogP: 2.9033	Reactive groups: 0

Topological Properties
Globularity: 8.18907e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09879	Sterimol/B3: 3.22207
Sterimol/B4: 5.36203	Sterimol/L: 11.9

Surface and Volume Properties
Accessible surface: 373.871	Positive charged surface: 203.509	Negative charged surface: 159.505	Volume: 183.375
Hydrophobic surface: 304.679	Hydrophilic surface: 69.192

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.