MMsINC Database Search


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MMsINC code: MMs03148997

Type: Neutral
Formula: C₁₇H₁₄N₂

SMILES:

n1ccccc1C(c1ccccc1)c1ncccc1

InChI:

InChI=1/C17H14N2/c1-2-8-14(9-3-1)17(15-10-4-6-12-18-15)16-11-5-7-13-19-16/h1-13,17H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5823 kcal/mol

Physical Properties
Molecular Weight: 246.313 g/mol	logS: -2.61983	SlogP: 3.6568	Reactive groups: 0

Topological Properties
Globularity: 0.341055	Sterimol/B1: 3.43138	Sterimol/B2: 3.98774	Sterimol/B3: 4.39303
Sterimol/B4: 7.39013	Sterimol/L: 11.6576

Surface and Volume Properties
Accessible surface: 478.911	Positive charged surface: 298.881	Negative charged surface: 180.03	Volume: 254.125
Hydrophobic surface: 469.177	Hydrophilic surface: 9.734

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.