MMsINC Database Search


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MMsINC code: MMs00757260

Type: Neutral
Formula: C₁₆H₁₁N₃O

SMILES:

Oc1ccccc1\C=C(/C#N)\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C16H11N3O/c17-10-12(9-11-5-1-4-8-15(11)20)16-18-13-6-2-3-7-14(13)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)=71.2672 kcal/mol

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

Topological Properties
Globularity: 0.0203121	Sterimol/B1: 2.097	Sterimol/B2: 3.56338	Sterimol/B3: 3.57375
Sterimol/B4: 5.44295	Sterimol/L: 16.0745

Surface and Volume Properties
Accessible surface: 490.812	Positive charged surface: 268.714	Negative charged surface: 222.098	Volume: 250.875
Hydrophobic surface: 355.068	Hydrophilic surface: 135.744

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: no related molecules available.