MMsINC Database Search


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MMsINC code: MMs03242080

Type: Neutral
Formula: C₁₅H₁₂N₂

SMILES:

[nH]1ccc(c1-c1ccccc1)-c1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7574 kcal/mol

Physical Properties
Molecular Weight: 220.275 g/mol	logS: -3.39152	SlogP: 3.7437	Reactive groups: 0

Topological Properties
Globularity: 0.137944	Sterimol/B1: 2.79214	Sterimol/B2: 3.12739	Sterimol/B3: 3.78434
Sterimol/B4: 7.35713	Sterimol/L: 11.669

Surface and Volume Properties
Accessible surface: 436.209	Positive charged surface: 274.089	Negative charged surface: 162.12	Volume: 226.625
Hydrophobic surface: 366.215	Hydrophilic surface: 69.994

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.