MMsINC Database Search


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MMsINC code: MMs01302114

Type: Neutral
Formula: C₁₂H₁₀N₂

SMILES:

n1ccccc1\N=C\c1ccccc1

InChI:

InChI=1/C12H10N2/c1-2-6-11(7-3-1)10-14-12-8-4-5-9-13-12/h1-10H/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0641 kcal/mol

Physical Properties
Molecular Weight: 182.226 g/mol	logS: -2.36274	SlogP: 2.8322	Reactive groups: 0

Topological Properties
Globularity: 1.44758e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.0987	Sterimol/B3: 3.55218
Sterimol/B4: 4.1493	Sterimol/L: 14.1112

Surface and Volume Properties
Accessible surface: 412.509	Positive charged surface: 250.373	Negative charged surface: 162.137	Volume: 193.625
Hydrophobic surface: 375.749	Hydrophilic surface: 36.76

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.