MMsINC Database Search


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MMsINC code: MMs03586865

Type: Neutral
Formula: C₁₆H₁₃N₃

SMILES:

n1nn(c2c1cccc2)\C(=C/C=C)\c1ccccc1

InChI:

InChI=1/C16H13N3/c1-2-8-15(13-9-4-3-5-10-13)19-16-12-7-6-11-14(16)17-18-19/h2-12H,1H2/b15-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.01 kcal/mol

Physical Properties
Molecular Weight: 247.301 g/mol	logS: -4.19962	SlogP: 3.32379	Reactive groups: 0

Topological Properties
Globularity: 0.230493	Sterimol/B1: 2.17784	Sterimol/B2: 3.05215	Sterimol/B3: 4.44835
Sterimol/B4: 8.64548	Sterimol/L: 12.1129

Surface and Volume Properties
Accessible surface: 484.596	Positive charged surface: 237.582	Negative charged surface: 247.014	Volume: 252.625
Hydrophobic surface: 393.621	Hydrophilic surface: 90.975

Pharmacophoric Properties
Hydrogen bond donors: 0	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.