MMsINC Database Search


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MMsINC code: MMs00446756

Type: Neutral
Formula: C₁₁H₁₀N₂

SMILES:

n1ccc2c(cccc2)c1NC=C

InChI:

InChI=1/C11H10N2/c1-2-12-11-10-6-4-3-5-9(10)7-8-13-11/h2-8H,1H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4512 kcal/mol

Physical Properties
Molecular Weight: 170.215 g/mol	logS: -2.37532	SlogP: 2.7902	Reactive groups: 1

Topological Properties
Globularity: 2.97574e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09854	Sterimol/B3: 3.94052
Sterimol/B4: 5.74119	Sterimol/L: 12.284

Surface and Volume Properties
Accessible surface: 378.716	Positive charged surface: 210.353	Negative charged surface: 157.291	Volume: 177.375
Hydrophobic surface: 313.405	Hydrophilic surface: 65.311

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.