MMsINC Database Search


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MMsINC code: MMs00004245

Type: Neutral
Formula: C₁₂H₁₀N₂

SMILES:

[nH]1c2c(c3c1cccc3)ccnc2C

InChI:

InChI=1/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0295 kcal/mol

Physical Properties
Molecular Weight: 182.226 g/mol	logS: -2.57671	SlogP: 3.02452	Reactive groups: 0

Topological Properties
Globularity: 0.00940194	Sterimol/B1: 2.09821	Sterimol/B2: 2.51207	Sterimol/B3: 2.62716
Sterimol/B4: 6.01426	Sterimol/L: 11.6618

Surface and Volume Properties
Accessible surface: 385.15	Positive charged surface: 227.515	Negative charged surface: 145.665	Volume: 185.875
Hydrophobic surface: 356.986	Hydrophilic surface: 28.164

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.