MMsINC Database Search


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MMsINC code: MMs00758274

Type: Neutral
Formula: C₁₆H₁₁N₃O

SMILES:

Oc1ccc(cc1)\C=C(\C#N)/c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C16H11N3O/c17-10-12(9-11-5-7-13(20)8-6-11)16-18-14-3-1-2-4-15(14)19-16/h1-9,20H,(H,18,19)/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8317 kcal/mol

Physical Properties
Molecular Weight: 261.284 g/mol	logS: -3.90869	SlogP: 3.33268	Reactive groups: 0

Topological Properties
Globularity: 0.016744	Sterimol/B1: 2.6489	Sterimol/B2: 2.82556	Sterimol/B3: 4.35759
Sterimol/B4: 4.42056	Sterimol/L: 16.6396

Surface and Volume Properties
Accessible surface: 490.386	Positive charged surface: 268.75	Negative charged surface: 221.636	Volume: 249.75
Hydrophobic surface: 348.197	Hydrophilic surface: 142.189

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00758275
CHEMBRIDGE-ZINC03998130