MMsINC Database Search


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MMsINC code: MMs02395426

Type: Neutral
Formula: C₁₇H₁₄N₂

SMILES:

n1c2c(cccc2)c(cc1)\C=C/c1ccc(N)cc1

InChI:

InChI=1/C17H14N2/c18-15-9-6-13(7-10-15)5-8-14-11-12-19-17-4-2-1-3-16(14)17/h1-12H,18H2/b8-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3047 kcal/mol

Physical Properties
Molecular Weight: 246.313 g/mol	logS: -4.56848	SlogP: 3.9874	Reactive groups: 0

Topological Properties
Globularity: 0.105935	Sterimol/B1: 2.10601	Sterimol/B2: 4.47578	Sterimol/B3: 4.53588
Sterimol/B4: 4.90652	Sterimol/L: 13.5654

Surface and Volume Properties
Accessible surface: 463.656	Positive charged surface: 286.515	Negative charged surface: 174.236	Volume: 253.5
Hydrophobic surface: 382.892	Hydrophilic surface: 80.764

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.