MMsINC Database Search


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MMsINC code: MMs03315498

Type: Neutral
Formula: C₁₇H₁₄N₂

SMILES:

n1c2c(ccc1\C=C\c1ccccc1N)cccc2

InChI:

InChI=1/C17H14N2/c18-16-7-3-1-5-13(16)9-11-15-12-10-14-6-2-4-8-17(14)19-15/h1-12H,18H2/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1084 kcal/mol

Physical Properties
Molecular Weight: 246.313 g/mol	logS: -4.0945	SlogP: 3.9874	Reactive groups: 0

Topological Properties
Globularity: 7.84986e-07	Sterimol/B1: 2.09843	Sterimol/B2: 2.10215	Sterimol/B3: 3.80213
Sterimol/B4: 5.23757	Sterimol/L: 16.2306

Surface and Volume Properties
Accessible surface: 493.425	Positive charged surface: 262.201	Negative charged surface: 225.688	Volume: 257.375
Hydrophobic surface: 424.708	Hydrophilic surface: 68.717

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.