MMsINC Database Search


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MMsINC code: MMs00097810

Type: Neutral
Formula: C₁₅H₁₂N₂

SMILES:

[nH]1cc(c2c1cccc2)\C=N\c1ccccc1

InChI:

InChI=1/C15H12N2/c1-2-6-13(7-3-1)16-10-12-11-17-15-9-5-4-8-14(12)15/h1-11,17H/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6468 kcal/mol

Physical Properties
Molecular Weight: 220.275 g/mol	logS: -3.59952	SlogP: 3.9185	Reactive groups: 0

Topological Properties
Globularity: 0.0280492	Sterimol/B1: 2.77181	Sterimol/B2: 2.80487	Sterimol/B3: 4.33356
Sterimol/B4: 5.06099	Sterimol/L: 14.5692

Surface and Volume Properties
Accessible surface: 460.093	Positive charged surface: 248.42	Negative charged surface: 205.738	Volume: 227
Hydrophobic surface: 395.283	Hydrophilic surface: 64.81

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.