MMsINC Database Search


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MMsINC code: MMs00553435

Type: Neutral
Formula: C₁₆H₁₅N₃

SMILES:

[nH]1cc(c2c1cccc2)\C=N/Nc1ccc(cc1)C

InChI:

InChI=1/C16H15N3/c1-12-6-8-14(9-7-12)19-18-11-13-10-17-16-5-3-2-4-15(13)16/h2-11,17,19H,1H3/b18-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5859 kcal/mol

Physical Properties
Molecular Weight: 249.317 g/mol	logS: -3.77073	SlogP: 3.92232	Reactive groups: 0

Topological Properties
Globularity: 0.0128337	Sterimol/B1: 2.48551	Sterimol/B2: 2.93433	Sterimol/B3: 3.64861
Sterimol/B4: 4.39284	Sterimol/L: 16.8738

Surface and Volume Properties
Accessible surface: 503.419	Positive charged surface: 287.768	Negative charged surface: 209.673	Volume: 255.75
Hydrophobic surface: 420.743	Hydrophilic surface: 82.676

Pharmacophoric Properties
Hydrogen bond donors: 2	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.