MMsINC Database Search


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MMsINC code: MMs01226428

Type: Neutral
Formula: C₁₇H₁₄N₂

SMILES:

[nH]1cc(c2c1cccc2)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H14N2/c1-3-7-16-14(5-1)12(10-18-16)9-13-11-19-17-8-4-2-6-15(13)17/h1-8,10-11,18-19H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7892 kcal/mol

Physical Properties
Molecular Weight: 246.313 g/mol	logS: -3.76761	SlogP: 4.23997	Reactive groups: 0

Topological Properties
Globularity: 0.115046	Sterimol/B1: 2.85549	Sterimol/B2: 3.02342	Sterimol/B3: 4.22079
Sterimol/B4: 5.84626	Sterimol/L: 13.9444

Surface and Volume Properties
Accessible surface: 468.368	Positive charged surface: 261.476	Negative charged surface: 198.014	Volume: 254
Hydrophobic surface: 370.333	Hydrophilic surface: 98.035

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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.