MMsINC Database Search


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MMsINC code: MMs02092772

Type: Neutral
Formula: C₁₅H₁₂N₂

SMILES:

[nH]1nccc1-c1ccc(cc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5178 kcal/mol

Physical Properties
Molecular Weight: 220.275 g/mol	logS: -4.64248	SlogP: 3.7437	Reactive groups: 0

Topological Properties
Globularity: 6.84083e-07	Sterimol/B1: 2.09883	Sterimol/B2: 2.10196	Sterimol/B3: 3.61308
Sterimol/B4: 3.81545	Sterimol/L: 15.5914

Surface and Volume Properties
Accessible surface: 446.172	Positive charged surface: 226.107	Negative charged surface: 208.994	Volume: 226.25
Hydrophobic surface: 384.862	Hydrophilic surface: 61.31

Pharmacophoric Properties
Hydrogen bond donors: 2	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.