MMsINC Database Search


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MMsINC code: MMs03480666

Type: Neutral
Formula: C₁₅H₁₄N₂

SMILES:

n1(NC)cc(c2c1cccc2)-c1ccccc1

InChI:

InChI=1/C15H14N2/c1-16-17-11-14(12-7-3-2-4-8-12)13-9-5-6-10-15(13)17/h2-11,16H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0548 kcal/mol

Physical Properties
Molecular Weight: 222.291 g/mol	logS: -3.69246	SlogP: 3.4816	Reactive groups: 0

Topological Properties
Globularity: 0.0605421	Sterimol/B1: 2.1284	Sterimol/B2: 2.60122	Sterimol/B3: 3.35484
Sterimol/B4: 8.86593	Sterimol/L: 12.5722

Surface and Volume Properties
Accessible surface: 457.901	Positive charged surface: 273.514	Negative charged surface: 179.802	Volume: 234.75
Hydrophobic surface: 421.798	Hydrophilic surface: 36.103

Pharmacophoric Properties
Hydrogen bond donors: 1	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.