MMsINC Database Search


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MMsINC code: MMs00776351

Type: Neutral
Formula: C₁₆H₁₃N₃O

SMILES:

O=C(n1nnc2c1cccc2)\C(=C/c1ccccc1)\C

InChI:

InChI=1/C16H13N3O/c1-12(11-13-7-3-2-4-8-13)16(20)19-15-10-6-5-9-14(15)17-18-19/h2-11H,1H3/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.183 kcal/mol

Physical Properties
Molecular Weight: 263.3 g/mol	logS: -3.72865	SlogP: 3.175	Reactive groups: 0

Topological Properties
Globularity: 0.01723	Sterimol/B1: 2.16803	Sterimol/B2: 2.7247	Sterimol/B3: 3.33843
Sterimol/B4: 4.99287	Sterimol/L: 16.5899

Surface and Volume Properties
Accessible surface: 480.085	Positive charged surface: 239.212	Negative charged surface: 240.873	Volume: 255.875
Hydrophobic surface: 404.908	Hydrophilic surface: 75.177

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.