MMsINC Database Search


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MMsINC code: MMs02670730

Type: Neutral
Formula: C₁₄H₁₂N₂

SMILES:

[nH]1c2c(cc1Cc1cccnc1)cccc2

InChI:

InChI=1/C14H12N2/c1-2-6-14-12(5-1)9-13(16-14)8-11-4-3-7-15-10-11/h1-7,9-10,16H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8156 kcal/mol

Physical Properties
Molecular Weight: 208.264 g/mol	logS: -2.37249	SlogP: 3.15367	Reactive groups: 0

Topological Properties
Globularity: 0.123111	Sterimol/B1: 2.91996	Sterimol/B2: 3.30959	Sterimol/B3: 4.57118
Sterimol/B4: 4.58137	Sterimol/L: 12.9901

Surface and Volume Properties
Accessible surface: 433.577	Positive charged surface: 269.992	Negative charged surface: 157.742	Volume: 214
Hydrophobic surface: 396.638	Hydrophilic surface: 36.939

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.